Mrv0541 02241208182D          

 17 18  0  0  0  0            999 V2000
    1.1953    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030168

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=C1CC2C(CCC2(C)O)C(=C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3

> <INCHI_KEY>
ITIGZFMSPAFZAE-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.033331574146963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-1-methyl-4-methylidene-7-(propan-2-ylidene)-decahydroazulen-6-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4801329570000004

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.866581760739653

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.579735018212933

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6701030712607526

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.63459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-methyl-4-methylidene-7-(propan-2-ylidene)-hexahydroazulen-6-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one

> <SYNONYMS>
Isoprocurcumenol

$$$$