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10300-76-2 molecular structure
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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

ChemBase ID: 173203
Molecular Formular: C16H21NO6
Molecular Mass: 323.34104
Monoisotopic Mass: 323.1368874
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

Cite this record

CBID:173203 http://www.chembase.cn/molecule-173203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
IUPAC Traditional name
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
Synonyms
Methyl 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-β-D-glucopyranoside
Methyl 2-Acetamido-2-deoxy-4,6-O-benzlydene-O-β-D-glucopryanoside
CAS Number
10300-76-2
PubChem SID
164229113
PubChem CID
13384680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275115 external link Add to cart
PubChem 13384680 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 13384680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.378521  H Acceptors
H Donor LogD (pH = 5.5) 0.58763105 
LogD (pH = 7.4) 0.58762723  Log P 0.58763134 
Molar Refractivity 78.6595 cm3 Polarizability 31.967733 Å3
Polar Surface Area 86.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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