Mrv0541 02241211322D          

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M  END
> <DATABASE_ID>
CHEM023496

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3

> <INCHI_KEY>
ZSECDNBADLTTJC-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.4218

> <EXACT_MASS>
400.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98462544160418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.942926603

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.447125945896545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032271112648493

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
103.08410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hemiariensin

> <CAS>
112448-60-9

$$$$