Mrv0541 01101309462D          

 15 16  0  0  0  0            999 V2000
   -4.3607    6.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    4.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    4.9696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8616    4.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3767    5.3821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3607    7.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    6.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    4.5012    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
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  1  0  0  0
  9 13  1  1  0  0  0
  8 14  1  1  0  0  0
  8 15  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB015616

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]1(O)[C@H](O)C=C2[C@@]1(C)C=CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3/t10-,12-,13+/m1/s1

> <INCHI_KEY>
SKBCVUCDJRKPAH-RTXFEEFZSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.616406457065644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,7aR)-1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-indene-1,2-diol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.472674597666666

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.614344168587095

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.217406605431606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4186716183174415

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
62.3286

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7aR)-1,4,4,7a-tetramethyl-2,5-dihydroindene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015616

> <GENERIC_NAME>
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol

$$$$