Mrv1572004221605562D          

 20 22  0  0  1  0            999 V2000
    5.5018    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    1.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6966    0.3610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4002    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2620    1.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6989   -0.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  1  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  1  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM007466

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC(=O)O[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1

> <INCHI_KEY>
IMKJGXCIJJXALX-SHUKQUCYSA-N

> <FORMULA>
C16H26O2

> <MOLECULAR_WEIGHT>
250.382

> <EXACT_MASS>
250.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.224628008561172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.6016039386666656

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.054801000656158

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.1553

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sclareolide

> <JCHEM_VEBER_RULE>
1

> <NAME>
SCLAREOLIDE

> <CAS>
564-20-5

> <SYNONYMS>
(3aR)-(+)-Sclareolide; (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan-2-one; Norambreinolide

$$$$