[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

C12H19NO8 — CID 71312900

IUPAC[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)NC1C(O)OC(CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H19NO8/c1-5(15)13-9-11(20-7(3)17)10(19-6(2)16)8(4-14)21-12(9)18/h8-12,14,18H,4H2,1-3H3,(H,13,15)/t8?,9?,10-,11-,12?/m1/s1
InChIKeyJCTNUTZHSLBEBB-AWKVMXQESA-N
MW305.28 g/mol
LogP-1.94
Rot. Bonds4

About [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 71312900) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID71312900
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)NC1C(O)OC(CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H19NO8/c1-5(15)13-9-11(20-7(3)17)10(19-6(2)16)8(4-14)21-12(9)18/h8-12,14,18H,4H2,1-3H3,(H,13,15)/t8?,9?,10-,11-,12?/m1/s1
InChIKeyJCTNUTZHSLBEBB-AWKVMXQESA-N
XLogP-1.94
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[5-acetamido-4-acetyloxy-6-amino-2-(hydroxymethyl)oxan-3-yl] acetate
CID 129227864
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 156615971
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(2-deuterioacetyl)amino]-6-hydroxyoxan-2-yl]methyl acetate
CID 141132930
[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
CID 141003252
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
CID 23380361
N-[(3R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 174192360
[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate
CID 122493863
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 71312900) is [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)NC1C(O)OC(CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is JCTNUTZHSLBEBB-AWKVMXQESA-N. The full InChI is InChI=1S/C12H19NO8/c1-5(15)13-9-11(20-7(3)17)10(19-6(2)16)8(4-14)21-12(9)18/h8-12,14,18H,4H2,1-3H3,(H,13,15)/t8?,9?,10-,11-,12?/m1/s1.
What are the key properties of [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate?
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 305.28 g/mol, XLogP of -1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 71312900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).