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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(prop-2-yn-1-yloxy)oxan-2-yl]methyl acetate
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ChemBase ID:
140254
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Molecular Formular:
C17H22O10
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Molecular Mass:
386.35058
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Monoisotopic Mass:
386.1212969
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SMILES and InChIs
SMILES:
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC#C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
C#CCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C17H22O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h1,13-17H,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
InChIKey:
HKGFUJKLPCRVFW-NQNKBUKLSA-N
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Cite this record
CBID:140254 http://www.chembase.cn/molecule-140254.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(prop-2-yn-1-yloxy)oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(prop-2-yn-1-yloxy)oxan-2-yl]methyl acetate
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Synonyms
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2-Propynyl-tetra-O-acetyl-β-D-glucopyranoside
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2-丙炔基-四-O-乙酰基-β-D-吡喃葡萄糖苷
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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-0.29682803
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LogD (pH = 7.4)
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-0.29682803
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Log P
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-0.29682803
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Molar Refractivity
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84.8608 cm3
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Polarizability
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34.991283 Å3
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Polar Surface Area
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123.66 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent