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

C13H21NO9 — CID 130375689

IUPAC[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(C)[C@H](OOO)C(COC(C)=O)O[C@@H]1OC(C)=O
InChIInChI=1S/C13H21NO9/c1-6-11(14-7(2)15)13(20-9(4)17)21-10(5-19-8(3)16)12(6)22-23-18/h6,10-13,18H,5H2,1-4H3,(H,14,15)/t6?,10?,11-,12-,13-/m0/s1
InChIKeyVBYZJZHSZSVRCX-CSDDNQHPSA-N
MW335.31 g/mol
LogP-0.23
Rot. Bonds6

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

[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate (PubChem CID 130375689) has the molecular formula C13H21NO9 and a molecular weight of 335.31 g/mol. Its IUPAC name is [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
PubChem CID130375689
Molecular FormulaC13H21NO9
Molecular Weight335.31 g/mol
Exact Mass335.12
IUPAC Name[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(C)[C@H](OOO)C(COC(C)=O)O[C@@H]1OC(C)=O
InChIInChI=1S/C13H21NO9/c1-6-11(14-7(2)15)13(20-9(4)17)21-10(5-19-8(3)16)12(6)22-23-18/h6,10-13,18H,5H2,1-4H3,(H,14,15)/t6?,10?,11-,12-,13-/m0/s1
InChIKeyVBYZJZHSZSVRCX-CSDDNQHPSA-N
XLogP-0.23
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
CID 548258
[(6S)-5-acetamido-3-acetyloxy-4,6-dimethyloxan-2-yl]methyl acetate;ethane
CID 160503920
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
CID 160740893
[(2R,3R,4R,5R)-5-acetamido-4,6-diacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 14017626
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate
CID 23240246
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate
CID 10916926

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate (CID 130375689) is [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(C)[C@H](OOO)C(COC(C)=O)O[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate?
The InChIKey is VBYZJZHSZSVRCX-CSDDNQHPSA-N. The full InChI is InChI=1S/C13H21NO9/c1-6-11(14-7(2)15)13(20-9(4)17)21-10(5-19-8(3)16)12(6)22-23-18/h6,10-13,18H,5H2,1-4H3,(H,14,15)/t6?,10?,11-,12-,13-/m0/s1.
What are the key properties of [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate?
[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate has a molecular weight of 335.31 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 130375689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).