[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate

C11H17N3O5 — CID 118933629

IUPAC[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1OC(C)=O
InChIInChI=1S/C11H17N3O5/c1-5-9(13-14-12)6(2)17-11(19-8(4)16)10(5)18-7(3)15/h5-6,9-11H,1-4H3/t5-,6?,9-,10?,11?/m0/s1
InChIKeyFEGOMTAPMSVUJY-ATKKYSHXSA-N
MW271.27 g/mol
LogP1.54
Rot. Bonds3

About [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate

[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate (PubChem CID 118933629) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
PubChem CID118933629
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1OC(C)=O
InChIInChI=1S/C11H17N3O5/c1-5-9(13-14-12)6(2)17-11(19-8(4)16)10(5)18-7(3)15/h5-6,9-11H,1-4H3/t5-,6?,9-,10?,11?/m0/s1
InChIKeyFEGOMTAPMSVUJY-ATKKYSHXSA-N
XLogP1.54
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate
CID 118933636
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
CID 45357382

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate?
The IUPAC name of [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate (CID 118933629) is [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate is CC(=O)OC1OC(C)[C@@H](N=[N+]=[N-])[C@H](C)C1OC(C)=O.
What is the InChIKey of [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate?
The InChIKey is FEGOMTAPMSVUJY-ATKKYSHXSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-5-9(13-14-12)6(2)17-11(19-8(4)16)10(5)18-7(3)15/h5-6,9-11H,1-4H3/t5-,6?,9-,10?,11?/m0/s1.
What are the key properties of [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate?
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate has a molecular weight of 271.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 118933629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).