Mrv0541 05061305222D          

 27 29  0  0  0  0            999 V2000
    2.7452    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    4.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    5.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    5.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024604

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(CC2COC(=O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3

> <INCHI_KEY>
ZITBJWXLODLDRH-UHFFFAOYSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.3845

> <EXACT_MASS>
374.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03825495579537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.430006655000001

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.240121512850894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.641583479050139

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1112111780119625

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
97.08959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Wikstromol

> <CAS>
34444-37-6

$$$$