Mrv0541 05061310452D          

 28 32  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    4.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    5.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23  1  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032287

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OCOC2=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3

> <INCHI_KEY>
GDOAQHHMFNQXLJ-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45879286587222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.3030513553333325

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.326561188183286

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
96.74319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Methoxyhinokinin

> <CAS>
112448-63-2

$$$$