[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate

C13H19N3O6 — CID 157229779

IUPAC[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate
SMILESCC=C[C@@H]1C(COC(C)=O)OC(O)C(N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C13H19N3O6/c1-4-5-9-10(6-20-7(2)17)22-13(19)11(15-16-14)12(9)21-8(3)18/h4-5,9-13,19H,6H2,1-3H3/t9-,10?,11?,12-,13?/m1/s1
InChIKeyHQJGUGIUJPTIRZ-IELNECDZSA-N
MW313.31 g/mol
LogP1.07
Rot. Bonds5

About [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate

[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate (PubChem CID 157229779) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate
PubChem CID157229779
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Name[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate
SMILESCC=C[C@@H]1C(COC(C)=O)OC(O)C(N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C13H19N3O6/c1-4-5-9-10(6-20-7(2)17)22-13(19)11(15-16-14)12(9)21-8(3)18/h4-5,9-13,19H,6H2,1-3H3/t9-,10?,11?,12-,13?/m1/s1
InChIKeyHQJGUGIUJPTIRZ-IELNECDZSA-N
XLogP1.07
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
CID 11675770
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[methoxy(methyl)amino]oxan-2-yl]methyl acetate
CID 102499824
[(2R,3R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 170219424
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate (CID 157229779) is [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate is CC=C[C@@H]1C(COC(C)=O)OC(O)C(N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate?
The InChIKey is HQJGUGIUJPTIRZ-IELNECDZSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-4-5-9-10(6-20-7(2)17)22-13(19)11(15-16-14)12(9)21-8(3)18/h4-5,9-13,19H,6H2,1-3H3/t9-,10?,11?,12-,13?/m1/s1.
What are the key properties of [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate?
[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate has a molecular weight of 313.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 157229779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).