[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate

C10H15N3O5 — CID 71267608

IUPAC[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)C(C)O1
InChIInChI=1S/C10H15N3O5/c1-5-10(18-7(3)15)8(12-13-11)4-9(16-5)17-6(2)14/h5,8-10H,4H2,1-3H3/t5?,8-,9+,10+/m1/s1
InChIKeyJOLFYRYOQBSGFK-MLDKJLEHSA-N
MW257.25 g/mol
LogP1.29
Rot. Bonds3

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

[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate (PubChem CID 71267608) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
PubChem CID71267608
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)C(C)O1
InChIInChI=1S/C10H15N3O5/c1-5-10(18-7(3)15)8(12-13-11)4-9(16-5)17-6(2)14/h5,8-10H,4H2,1-3H3/t5?,8-,9+,10+/m1/s1
InChIKeyJOLFYRYOQBSGFK-MLDKJLEHSA-N
XLogP1.29
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.29
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

[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
CID 102462538

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate?
The IUPAC name of [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate (CID 71267608) is [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate.
What is the SMILES notation for [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate?
The canonical SMILES for [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate is CC(=O)O[C@H]1C[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)C(C)O1.
What is the InChIKey of [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate?
The InChIKey is JOLFYRYOQBSGFK-MLDKJLEHSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-5-10(18-7(3)15)8(12-13-11)4-9(16-5)17-6(2)14/h5,8-10H,4H2,1-3H3/t5?,8-,9+,10+/m1/s1.
What are the key properties of [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate?
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate has a molecular weight of 257.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate is sourced from PubChem (CID 71267608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).