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131-12-4 molecular structure
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5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one

ChemBase ID: 304486
Molecular Formular: C13H10O5
Molecular Mass: 246.2155
Monoisotopic Mass: 246.05282342
SMILES and InChIs

SMILES:
c1(c2c(c3c(c1OC)ccc(=O)o3)cco2)OC
Canonical SMILES:
COc1c(OC)c2occc2c2c1ccc(=O)o2
InChI:
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
InChIKey:
BQPRWZCEKZLBHL-UHFFFAOYSA-N

Cite this record

CBID:304486 http://www.chembase.cn/molecule-304486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one
IUPAC Traditional name
pimpinellin
Synonyms
5,6-Dimethoxyangelicin
Pimpinellin
CAS Number
131-12-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00684
Data Source Data ID Price
BioBioPha
BBP00684 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6271405  LogD (pH = 7.4) 1.6271405 
Log P 1.6271405  Molar Refractivity 63.3161 cm3
Polarizability 25.134157 Å3 Polar Surface Area 57.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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