Mrv0541 02241208562D          

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M  END
> <DATABASE_ID>
CHEM033937

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+

> <INCHI_KEY>
HODOWBFKRLQCBH-SDNWHVSQSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.66589415594969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.1493364073333336

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.00199252544543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2353284693701676

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
98.03140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-7'-O-Methylmarmin

> <CAS>
144424-82-8

$$$$