[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate

C10H17NO7 — CID 135070648

IUPAC[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O)[C@H](O)C(COC(C)=O)O[C@H]1O
InChIInChI=1S/C10H17NO7/c1-4(12)11-7-9(15)8(14)6(18-10(7)16)3-17-5(2)13/h6-10,14-16H,3H2,1-2H3,(H,11,12)/t6?,7?,8-,9?,10-/m1/s1
InChIKeyBUOUIFKLABWPRZ-DRAUJQIPSA-N
MW263.25 g/mol
LogP-2.51
Rot. Bonds3

About [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate

[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 135070648) has the molecular formula C10H17NO7 and a molecular weight of 263.25 g/mol. Its IUPAC name is [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
PubChem CID135070648
Molecular FormulaC10H17NO7
Molecular Weight263.25 g/mol
Exact Mass263.10
IUPAC Name[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O)[C@H](O)C(COC(C)=O)O[C@H]1O
InChIInChI=1S/C10H17NO7/c1-4(12)11-7-9(15)8(14)6(18-10(7)16)3-17-5(2)13/h6-10,14-16H,3H2,1-2H3,(H,11,12)/t6?,7?,8-,9?,10-/m1/s1
InChIKeyBUOUIFKLABWPRZ-DRAUJQIPSA-N
XLogP-2.51
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 156616040
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 91847150
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 91857697
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate (CID 135070648) is [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate is CC(=O)NC1C(O)[C@H](O)C(COC(C)=O)O[C@H]1O.
What is the InChIKey of [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is BUOUIFKLABWPRZ-DRAUJQIPSA-N. The full InChI is InChI=1S/C10H17NO7/c1-4(12)11-7-9(15)8(14)6(18-10(7)16)3-17-5(2)13/h6-10,14-16H,3H2,1-2H3,(H,11,12)/t6?,7?,8-,9?,10-/m1/s1.
What are the key properties of [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 263.25 g/mol, XLogP of -2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135070648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).