Mrv1652303141818332D          

 19 20  0  0  0  0            999 V2000
    7.8793   -5.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793   -7.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -5.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -5.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -5.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079   -5.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368   -5.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368   -5.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4513   -6.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935   -5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216   -7.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001931

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(O)C=C2CCC(C)(CCC(O)=O)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)

> <INCHI_KEY>
VMJQLPNCUPGMNQ-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.321

> <EXACT_MASS>
264.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.59419620912422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.367310166666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.47051577837182

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.300033292745505

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852488313385052

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
72.34250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001931

> <GENERIC_NAME>
Gamma-CEHC

> <SYNONYMS>
gamma-CEHC; Not Available

$$$$