Mrv0541 05061306392D          

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   -2.8518   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3553    1.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027065

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(CC2COC(O)C2CC2=CC=C3OCOC3=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

> <INCHI_KEY>
VHLUROMCVXTWNM-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25690735521306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.246354091333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.165547711974973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036074330776181

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
98.6671

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan

> <CAS>
67533-86-2

$$$$