Mrv1572004191603212D          

 21 23  0  0  1  0            999 V2000
   -0.0091   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    3.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.7373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2744    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    2.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2281    2.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8361    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.2560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5792   -0.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    0.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    2.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  6  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  1  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 10 19  1  1  0  0  0
 14 20  1  1  0  0  0
 15 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM011812

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)CC[C@@]2([H])C(C)(C)[C@@]3([H])C[C@@]12CC(C(C)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1

> <INCHI_KEY>
YBUIAJZFOGJGLJ-SWRJLBSHSA-N

> <FORMULA>
C17H26O

> <MOLECULAR_WEIGHT>
246.394

> <EXACT_MASS>
246.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.686179545718055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undec-8-en-9-yl]ethan-1-one

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.8658375796666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.60687687190691

> <JCHEM_PKA_STRONGEST_BASIC>
-4.676888858775522

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
75.24469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undec-8-en-9-yl]ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanone, 1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]-

> <CAS>
32388-55-9

> <SYNONYMS>
1-Cedr-8-en-9-ylethanone; 1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undec-8-en-9-yl]ethan-1-one; [3R-(3α,3aβ,7β,8aα)]-1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one

$$$$