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124868-11-7 molecular structure
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(2S,3S,3aS,7aS)-3-hydroxy-2-phenyl-2H,3H,3aH,5H,7aH-furo[3,2-b]pyran-5-one

ChemBase ID: 305985
Molecular Formular: C13H12O4
Molecular Mass: 232.23198
Monoisotopic Mass: 232.07355886
SMILES and InChIs

SMILES:
[C@@H]12OC(=O)C=C[C@@H]1O[C@H]([C@@H]2O)c1ccccc1
Canonical SMILES:
O=C1C=C[C@H]2[C@@H](O1)[C@@H](O)[C@@H](O2)c1ccccc1
InChI:
InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11-,12-,13+/m0/s1
InChIKey:
ZKIRVBNLJKGIEM-XYJRDEOASA-N

Cite this record

CBID:305985 http://www.chembase.cn/molecule-305985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,3aS,7aS)-3-hydroxy-2-phenyl-2H,3H,3aH,5H,7aH-furo[3,2-b]pyran-5-one
IUPAC Traditional name
(2S,3S,3aS,7aS)-3-hydroxy-2-phenyl-2H,3H,3aH,7aH-furo[3,2-b]pyran-5-one
Synonyms
Isoaltholactone
CAS Number
124868-11-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02661
Data Source Data ID Price
BioBioPha
BBP02661 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.988906  H Acceptors
H Donor LogD (pH = 5.5) 1.5915545 
LogD (pH = 7.4) 1.5915534  Log P 1.5915545 
Molar Refractivity 59.9076 cm3 Polarizability 23.61541 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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