[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate

C13H19N3O7 — CID 118352385

IUPAC[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(N=[N+]=[N-])C(OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H19N3O7/c1-6-10(5-20-7(2)17)23-13(22-9(4)19)11(15-16-14)12(6)21-8(3)18/h6,10-13H,5H2,1-4H3/t6-,10?,11?,12?,13-/m1/s1
InChIKeyMNAJFEMGPWAUDZ-LREQSVORSA-N
MW329.31 g/mol
LogP1.08
Rot. Bonds5

About [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate

[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate (PubChem CID 118352385) has the molecular formula C13H19N3O7 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
PubChem CID118352385
Molecular FormulaC13H19N3O7
Molecular Weight329.31 g/mol
Exact Mass329.12
IUPAC Name[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(N=[N+]=[N-])C(OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H19N3O7/c1-6-10(5-20-7(2)17)23-13(22-9(4)19)11(15-16-14)12(6)21-8(3)18/h6,10-13H,5H2,1-4H3/t6-,10?,11?,12?,13-/m1/s1
InChIKeyMNAJFEMGPWAUDZ-LREQSVORSA-N
XLogP1.08
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 123363740
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
[(2R,3R,4S,5R)-3,6-diacetyloxy-4-azido-5-(deuteriomethoxy)oxan-2-yl]methyl acetate
CID 155570810
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate (CID 118352385) is [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC(C)=O)C(N=[N+]=[N-])C(OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate?
The InChIKey is MNAJFEMGPWAUDZ-LREQSVORSA-N. The full InChI is InChI=1S/C13H19N3O7/c1-6-10(5-20-7(2)17)23-13(22-9(4)19)11(15-16-14)12(6)21-8(3)18/h6,10-13H,5H2,1-4H3/t6-,10?,11?,12?,13-/m1/s1.
What are the key properties of [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate?
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate has a molecular weight of 329.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118352385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).