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

C16H23NO11 — CID 54199195

IUPAC[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@]1(O)C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO11/c1-7(18)17-16(23)14(26-10(4)21)13(25-9(3)20)12(6-24-8(2)19)28-15(16)27-11(5)22/h12-15,23H,6H2,1-5H3,(H,17,18)/t12-,13+,14+,15?,16-/m1/s1
InChIKeyPOAAHURIAOUYIB-RAYWJXSESA-N
MW405.36 g/mol
LogP-1.47
Rot. Bonds6

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

[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 54199195) has the molecular formula C16H23NO11 and a molecular weight of 405.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
PubChem CID54199195
Molecular FormulaC16H23NO11
Molecular Weight405.36 g/mol
Exact Mass405.13
IUPAC Name[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@]1(O)C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO11/c1-7(18)17-16(23)14(26-10(4)21)13(25-9(3)20)12(6-24-8(2)19)28-15(16)27-11(5)22/h12-15,23H,6H2,1-5H3,(H,17,18)/t12-,13+,14+,15?,16-/m1/s1
InChIKeyPOAAHURIAOUYIB-RAYWJXSESA-N
XLogP-1.47
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid
CID 91063358
[(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate
CID 72943156
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
CID 16683697
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate (CID 54199195) is [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate is CC(=O)N[C@]1(O)C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is POAAHURIAOUYIB-RAYWJXSESA-N. The full InChI is InChI=1S/C16H23NO11/c1-7(18)17-16(23)14(26-10(4)21)13(25-9(3)20)12(6-24-8(2)19)28-15(16)27-11(5)22/h12-15,23H,6H2,1-5H3,(H,17,18)/t12-,13+,14+,15?,16-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 405.36 g/mol, XLogP of -1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54199195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).