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N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
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ChemBase ID:
137295
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Molecular Formular:
C14H20F3NO6
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Molecular Mass:
355.3069096
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Monoisotopic Mass:
355.12427203
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SMILES and InChIs
SMILES:
CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OCC=C)NC(=O)C(F)(F)F)O)C
Canonical SMILES:
C=CCO[C@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C(F)(F)F)O)(C)C
InChI:
InChI=1S/C14H20F3NO6/c1-4-5-21-11-8(18-12(20)14(15,16)17)9(19)10-7(23-11)6-22-13(2,3)24-10/h4,7-11,19H,1,5-6H2,2-3H3,(H,18,20)/t7-,8-,9-,10-,11+/m1/s1
InChIKey:
IBHZTQBRCYUFOV-ILAIQSSSSA-N
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Cite this record
CBID:137295 http://www.chembase.cn/molecule-137295.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
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IUPAC Traditional name
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N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
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Synonyms
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1-O-Allyl-2-deoxy-4,6-O-isopropylidene-2-(trifluoroacetamido)-α-D-glucopyranoside
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1-O-烯丙基-2-脱氧-4,6-O-异亚丙基-2-(三氟乙酰氨基)-α-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
Acid pKa
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5.46102
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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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0.7186533
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LogD (pH = 7.4)
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0.0823952
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Log P
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0.9885552
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Molar Refractivity
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74.1558 cm3
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Polarizability
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29.117876 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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5
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent