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125-46-2 molecular structure
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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

ChemBase ID: 130106
Molecular Formular: C18H16O7
Molecular Mass: 344.31544
Monoisotopic Mass: 344.08960285
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

Cite this record

CBID:130106 http://www.chembase.cn/molecule-130106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
7-hydroxy-(S)-usnate
Synonyms
usneine
usninic acie
usniacin
Usnic acid
CAS Number
125-46-2
PubChem SID
162224391
PubChem CID
5646
CHEMBL
242022
Chemspider ID
5444
Wikipedia Title
Usnic_acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6442661  H Acceptors
H Donor LogD (pH = 5.5) 0.7202283 
LogD (pH = 7.4) 0.07327041  Log P 2.3895414 
Molar Refractivity 88.5472 cm3 Polarizability 32.931072 Å3
Polar Surface Area 117.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
204 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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