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4449-55-2 molecular structure
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5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

ChemBase ID: 305944
Molecular Formular: C25H24O5
Molecular Mass: 404.45506
Monoisotopic Mass: 404.16237387
SMILES and InChIs

SMILES:
c12c(c(c3c(c1CC=C(C)C)occ(c3=O)c1ccc(cc1)O)O)C=CC(O2)(C)C
Canonical SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C
InChI:
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3
InChIKey:
HGHOPAZIUPORIN-UHFFFAOYSA-N

Cite this record

CBID:305944 http://www.chembase.cn/molecule-305944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one
IUPAC Traditional name
warangalone
Synonyms
Scandenone
Warangalone
CAS Number
4449-55-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02600
Data Source Data ID Price
BioBioPha
BBP02600 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2043524  H Acceptors
H Donor LogD (pH = 5.5) 6.0012007 
LogD (pH = 7.4) 5.5983624  Log P 6.0096283 
Molar Refractivity 118.3382 cm3 Polarizability 44.42702 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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