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7437-55-0 molecular structure
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9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

ChemBase ID: 304365
Molecular Formular: C21H22O4
Molecular Mass: 338.39698
Monoisotopic Mass: 338.15180918
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)ccc(=O)o3)OC/C=C(/CCC=C(C)C)\C)occ2
Canonical SMILES:
C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CCC=C(C)C
InChI:
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKey:
SOVNCTNQAWWYAQ-OQLLNIDSSA-N

Cite this record

CBID:304365 http://www.chembase.cn/molecule-304365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
IUPAC Traditional name
9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}furo[3,2-g]chromen-7-one
Synonyms
8-Geranyloxypsoralen
CAS Number
7437-55-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00527
Data Source Data ID Price
BioBioPha
BBP00527 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8057723  LogD (pH = 7.4) 4.8057723 
Log P 4.8057723  Molar Refractivity 99.7737 cm3
Polarizability 38.702522 Å3 Polar Surface Area 48.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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