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10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14,15-triol
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ChemBase ID:
306315
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Molecular Formular:
C17H18O6
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Molecular Mass:
318.32122
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Monoisotopic Mass:
318.1103383
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SMILES and InChIs
SMILES:
c12c(c3c(CC(CO1)(OC)OC)cc(c(c3)O)O)ccc(c2)O
Canonical SMILES:
COC1(OC)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O
InChI:
InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3
InChIKey:
SVSDBMDJWUPWHK-UHFFFAOYSA-N
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Cite this record
CBID:306315 http://www.chembase.cn/molecule-306315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14,15-triol
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IUPAC Traditional name
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10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14,15-triol
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Synonyms
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Protosappanin A dimethyl acetal
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.998047
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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2.829388
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LogD (pH = 7.4)
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2.818724
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Log P
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2.829525
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Molar Refractivity
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83.9523 cm3
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Polarizability
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33.549458 Å3
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Polar Surface Area
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88.38 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent