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31575-93-6 molecular structure
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9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one

ChemBase ID: 304424
Molecular Formular: C16H16O6
Molecular Mass: 304.29464
Monoisotopic Mass: 304.09468823
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)ccc(=O)o3)OC[C@H](C(C)(C)O)O)occ2
Canonical SMILES:
O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)O)c1c(c2)cco1
InChI:
InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1
InChIKey:
FOINLJRVEBYARJ-LLVKDONJSA-N

Cite this record

CBID:304424 http://www.chembase.cn/molecule-304424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one
IUPAC Traditional name
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Synonyms
Heraclenol
CAS Number
31575-93-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00605
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.196271  H Acceptors
H Donor LogD (pH = 5.5) 1.1615264 
LogD (pH = 7.4) 1.1615258  Log P 1.1615264 
Molar Refractivity 78.1647 cm3 Polarizability 31.227617 Å3
Polar Surface Area 89.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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