Mrv1652304062013132D          

 26 28  0  0  0  0            999 V2000
    4.4491    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096190

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3

> <INCHI_KEY>
DCVIOAHIQDCAHO-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.28740293419838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
3.102105258333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.385621277535282

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.414512659020945

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235421642840813

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
94.2716

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096190

> <GENERIC_NAME>
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide

$$$$