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N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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ChemBase ID:
173203
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Molecular Formular:
C16H21NO6
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Molecular Mass:
323.34104
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Monoisotopic Mass:
323.1368874
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SMILES and InChIs
SMILES:
[C@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1COC(O2)c1ccccc1)OC)NC(=O)C)O
Canonical SMILES:
CO[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1NC(=O)C)O)c1ccccc1
InChI:
InChI=1S/C16H21NO6/c1-9(18)17-12-13(19)14-11(22-16(12)20-2)8-21-15(23-14)10-6-4-3-5-7-10/h3-7,11-16,19H,8H2,1-2H3,(H,17,18)/t11-,12-,13-,14-,15?,16-/m1/s1
InChIKey:
XCDVOAZVARITEI-ANNNQLRWSA-N
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Cite this record
CBID:173203 http://www.chembase.cn/molecule-173203.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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IUPAC Traditional name
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N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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Synonyms
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Methyl 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-β-D-glucopyranoside
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Methyl 2-Acetamido-2-deoxy-4,6-O-benzlydene-O-β-D-glucopryanoside
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.378521
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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0.58763105
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LogD (pH = 7.4)
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0.58762723
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Log P
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0.58763134
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Molar Refractivity
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78.6595 cm3
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Polarizability
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31.967733 Å3
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Polar Surface Area
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86.25 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent