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(6R)-6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one
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ChemBase ID:
306064
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Molecular Formular:
C13H14O4
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Molecular Mass:
234.24786
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Monoisotopic Mass:
234.08920893
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SMILES and InChIs
SMILES:
c1cccc(c1)[C@H]([C@H]([C@@H]1OC(=O)C=CC1)O)O
Canonical SMILES:
O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)O)O
InChI:
InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1
InChIKey:
RTNQVKQMVIXUPZ-RTXFEEFZSA-N
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Cite this record
CBID:306064 http://www.chembase.cn/molecule-306064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6R)-6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one
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IUPAC Traditional name
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(6R)-6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydropyran-2-one
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Donor
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2
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LogD (pH = 5.5)
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1.348847
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LogD (pH = 7.4)
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1.3488457
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Log P
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1.3488472
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Molar Refractivity
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62.2102 cm3
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Polarizability
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24.263817 Å3
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Polar Surface Area
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66.76 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Acid pKa
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12.913865
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H Acceptors
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3
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent