Mrv1652303192001313D          

 18 20  0  0  0  0            999 V2000
   -1.5297    3.1213   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -2.5966    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    1.0518   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.9256    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -2.0411   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.2256   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.4414    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -1.7093    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.5778    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -1.5426    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    1.2125   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.6286    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.7375   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.3472   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -0.5516   -0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4087    1.5710    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -0.7701    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.9593   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
 15  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000759

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(O)=CC2=C1[C@]1(CC2)CCC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3/t15-/m0/s1

> <INCHI_KEY>
INYHBBQIKOOHDX-HNNXBMFYSA-N

> <FORMULA>
C15H16O3

> <MOLECULAR_WEIGHT>
244.29

> <EXACT_MASS>
244.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.859755719977958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-5'-hydroxy-7'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-inden]-2-en-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.795346842666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.92398609705321

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.548107646051433

> <JCHEM_PKA_STRONGEST_BASIC>
-4.659635981731429

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
70.1425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-5'-hydroxy-7'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-inden]-2-en-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000759

> <GENERIC_NAME>
Cannabispirenone-B

$$$$