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139629-59-7 molecular structure
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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

ChemBase ID: 137295
Molecular Formular: C14H20F3NO6
Molecular Mass: 355.3069096
Monoisotopic Mass: 355.12427203
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

Cite this record

CBID:137295 http://www.chembase.cn/molecule-137295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
1-O-Allyl-2-deoxy-4,6-O-isopropylidene-2-(trifluoroacetamido)-α-D-glucopyranoside
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
CAS Number
139629-59-7
MDL Number
MFCD01321250
PubChem SID
24870489
162231559
PubChem CID
15104980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
468126 external link Add to cart Please log in.
Data Source Data ID
PubChem 15104980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.46102  H Acceptors
H Donor LogD (pH = 5.5) 0.7186533 
LogD (pH = 7.4) 0.0823952  Log P 0.9885552 
Molar Refractivity 74.1558 cm3 Polarizability 29.117876 Å3
Polar Surface Area 86.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-96 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +95°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
90% expand Show data source
Impurities
<10% 1-allyloxy-N-(trifluoroacetyl)glucosamine expand Show data source
Empirical Formula (Hill Notation)
C14H20F3NO6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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