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

C12H16ClN3O7 — CID 129141116

IUPAC[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Cl)C(N=[N+]=[N-])C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16ClN3O7/c1-5(17)20-4-8-10(21-6(2)18)11(22-7(3)19)9(15-16-14)12(13)23-8/h8-12H,4H2,1-3H3/t8?,9?,10-,11?,12+/m0/s1
InChIKeyDOGAQWBZVNXURX-TXIHYXHLSA-N
MW349.73 g/mol
LogP1.06
Rot. Bonds5

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

[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate (PubChem CID 129141116) has the molecular formula C12H16ClN3O7 and a molecular weight of 349.73 g/mol. Its IUPAC name is [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
PubChem CID129141116
Molecular FormulaC12H16ClN3O7
Molecular Weight349.73 g/mol
Exact Mass349.07
IUPAC Name[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Cl)C(N=[N+]=[N-])C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16ClN3O7/c1-5(17)20-4-8-10(21-6(2)18)11(22-7(3)19)9(15-16-14)12(13)23-8/h8-12H,4H2,1-3H3/t8?,9?,10-,11?,12+/m0/s1
InChIKeyDOGAQWBZVNXURX-TXIHYXHLSA-N
XLogP1.06
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 51.06
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate
CID 54476303
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(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
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[methoxy(methyl)amino]oxan-2-yl]methyl acetate
CID 102499824
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-bromooxan-2-yl]methyl acetate
CID 22212986

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate (CID 129141116) is [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Cl)C(N=[N+]=[N-])C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate?
The InChIKey is DOGAQWBZVNXURX-TXIHYXHLSA-N. The full InChI is InChI=1S/C12H16ClN3O7/c1-5(17)20-4-8-10(21-6(2)18)11(22-7(3)19)9(15-16-14)12(13)23-8/h8-12H,4H2,1-3H3/t8?,9?,10-,11?,12+/m0/s1.
What are the key properties of [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate?
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate has a molecular weight of 349.73 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate is sourced from PubChem (CID 129141116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).