Mrv0541 05061308422D          

 18 19  0  0  0  0            999 V2000
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -2.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029661

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C=C(CO)C(CO)C(O)C2CC(C)(C)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3

> <INCHI_KEY>
UMXJEXAFNWMBJX-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.3651

> <EXACT_MASS>
254.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.681176852502652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-bis(hydroxymethyl)-2,2,8-trimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-4-ol

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.8027015206666666

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.074335115927177

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.39258504066952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6507154177431618

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
72.7426

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Hydroxy-4(6)-lactarene-5,14-diol

$$$$