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63807-90-9 molecular structure
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9-hydroxy-6-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1(10),2,5,8-tetraen-7-one

ChemBase ID: 305042
Molecular Formular: C20H18O5
Molecular Mass: 338.35392
Monoisotopic Mass: 338.11542368
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)CCC(O2)(C)C
Canonical SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(CC1)(C)C
InChI:
InChI=1S/C20H18O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
InChIKey:
BNPMTCOAGXAAIT-UHFFFAOYSA-N

Cite this record

CBID:305042 http://www.chembase.cn/molecule-305042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-hydroxy-6-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1(10),2,5,8-tetraen-7-one
IUPAC Traditional name
9-hydroxy-6-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1(10),2,5,8-tetraen-7-one
Synonyms
beta-Isowighteone
Dihydroalpinumisoflavone
CAS Number
63807-90-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01420
Data Source Data ID Price
BioBioPha
BBP01420 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6085296  H Acceptors
H Donor LogD (pH = 5.5) 4.4010305 
LogD (pH = 7.4) 4.192961  Log P 4.404375 
Molar Refractivity 93.1328 cm3 Polarizability 35.56345 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
99.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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