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4439-68-3 molecular structure
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4-hydroxy-7-(hydroxymethyl)-5H-furo[3,2-g]chromen-5-one

ChemBase ID: 304401
Molecular Formular: C12H8O5
Molecular Mass: 232.18892
Monoisotopic Mass: 232.03717336
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)occ3)O)c(=O)cc(o2)CO
Canonical SMILES:
OCc1cc(=O)c2c(o1)cc1c(c2O)cco1
InChI:
InChI=1S/C12H8O5/c13-5-6-3-8(14)11-10(17-6)4-9-7(12(11)15)1-2-16-9/h1-4,13,15H,5H2
InChIKey:
JSTOHOJGIQJEGF-UHFFFAOYSA-N

Cite this record

CBID:304401 http://www.chembase.cn/molecule-304401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-7-(hydroxymethyl)-5H-furo[3,2-g]chromen-5-one
IUPAC Traditional name
4-hydroxy-7-(hydroxymethyl)furo[3,2-g]chromen-5-one
Synonyms
Norkhellol
CAS Number
4439-68-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00577
Data Source Data ID Price
BioBioPha
BBP00577 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.370531  H Acceptors
H Donor LogD (pH = 5.5) 1.2758349 
LogD (pH = 7.4) 0.30190048  Log P 1.3302014 
Molar Refractivity 59.4729 cm3 Polarizability 23.083122 Å3
Polar Surface Area 79.9 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
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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