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(2S)-4,10-diacetyl-5,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-3-one
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ChemBase ID:
304684
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Molecular Formular:
C18H16O7
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Molecular Mass:
344.31544
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Monoisotopic Mass:
344.08960285
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SMILES and InChIs
SMILES:
c1(c(c(c2c(c1O)[C@]1(C(=CC(=C(C1=O)C(=O)C)O)O2)C)C(=O)C)O)C
Canonical SMILES:
CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
InChI:
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1
InChIKey:
WEYVVCKOOFYHRW-GOSISDBHSA-N
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Cite this record
CBID:304684 http://www.chembase.cn/molecule-304684.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-4,10-diacetyl-5,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-3-one
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IUPAC Traditional name
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Synonyms
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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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3.6184204
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-0.01018482
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LogD (pH = 7.4)
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-1.8953611
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Log P
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1.8766204
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Molar Refractivity
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90.6455 cm3
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Polarizability
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33.219097 Å3
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Polar Surface Area
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121.13 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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Yellow powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent