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4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(13),6,9,11-tetraene-3,5-dione
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ChemBase ID:
130106
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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:
Cc1c(c(c2c(c1O)C1(C(=CC(=O)C(C1=O)C(=O)C)O2)C)C(=O)C)O
Canonical SMILES:
CC(=O)C1C(=O)C=C2C(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/h5,11,22-23H,1-4H3
InChIKey:
CUCUKLJLRRAKFN-UHFFFAOYSA-N
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Cite this record
CBID:130106 http://www.chembase.cn/molecule-130106.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(13),6,9,11-tetraene-3,5-dione
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IUPAC Traditional name
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Synonyms
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usneine
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usninic acie
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usniacin
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Usnic acid
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.6442661
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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0.7202283
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LogD (pH = 7.4)
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0.07327041
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Log P
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2.3895414
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Molar Refractivity
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88.5472 cm3
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Polarizability
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32.931072 Å3
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Polar Surface Area
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117.97 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)
Melting Point
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204 °C
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent