Mrv0541 02241210172D          

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    0.0000   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032396

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3

> <INCHI_KEY>
AEXJMQYVIPHZDJ-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.4111

> <EXACT_MASS>
388.152203122

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.512311779360274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.034775508

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.227479657882423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.136700397642228

> <JCHEM_POLAR_SURFACE_AREA>
95.2

> <JCHEM_REFRACTIVITY>
101.09270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Heraclenol 2'-(3-methylbutanoate)

$$$$