Mrv1533007131513502D          

 39 42  0  0  1  0            999 V2000
    2.5498   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2020    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6789   -0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -1.8990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6214   -0.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3359   -0.6615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7450    1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    1.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -2.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  1  0  0  0
 14  6  1  6  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  2  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  6  0  0  0
 31 24  1  1  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
 33  5  1  0  0  0  0
 34 11  1  0  0  0  0
 12 35  1  1  0  0  0
 36 13  1  0  0  0  0
 37 21  1  0  0  0  0
 29 38  1  1  0  0  0
 30 39  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM007452

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1

> <INCHI_KEY>
MDCTURIGCBTRQI-DUVCVOTCSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90404852625864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.8203870296666658

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402351693546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797041136924284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.46910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol

> <JCHEM_VEBER_RULE>
1

> <NAME>
SANTALOL (ALPHA AND BETA)

> <CAS>
11031-45-1

$$$$