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62596-29-6 molecular structure
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2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

ChemBase ID: 305499
Molecular Formular: C25H24O6
Molecular Mass: 420.45446
Monoisotopic Mass: 420.15728849
SMILES and InChIs

SMILES:
c12cc(c3c(c1C=CC(O2)(C)C)oc(c(c3=O)CC=C(C)C)c1ccc(cc1O)O)O
Canonical SMILES:
CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C
InChI:
InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
InChIKey:
XFFOMNJIDRDDLQ-UHFFFAOYSA-N

Cite this record

CBID:305499 http://www.chembase.cn/molecule-305499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one
IUPAC Traditional name
morusin
Synonyms
Morusin
CAS Number
62596-29-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02014
Data Source Data ID Price
BioBioPha
BBP02014 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4621387  H Acceptors
H Donor LogD (pH = 5.5) 5.213323 
LogD (pH = 7.4) 4.9213243  Log P 5.2180085 
Molar Refractivity 120.866 cm3 Polarizability 45.03789 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
97.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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