Mrv0541 05061309392D          

 23 25  0  0  0  0            999 V2000
   -2.3044    1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
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 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
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 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
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 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016240

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3

> <INCHI_KEY>
WIEOUDNBMYRSRD-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64433427409582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.856054859

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941658750282933

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535067614115158

> <JCHEM_PKA_STRONGEST_BASIC>
-5.329823483658896

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.62689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016240

> <GENERIC_NAME>
Rosmaridiphenol

$$$$