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

C12H17N3O7 — CID 133118759

IUPAC[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](N=[N+]=[N-])OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h5,9-12H,1-4H3/t5?,9-,10?,11?,12+/m0/s1
InChIKeyMKZJGETUNXHZRX-ZVPKIOOISA-N
MW315.28 g/mol
LogP0.84
Rot. Bonds4

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

[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate (PubChem CID 133118759) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
PubChem CID133118759
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](N=[N+]=[N-])OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h5,9-12H,1-4H3/t5?,9-,10?,11?,12+/m0/s1
InChIKeyMKZJGETUNXHZRX-ZVPKIOOISA-N
XLogP0.84
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 50.84
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'}

Analyze [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
CID 102152677
2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
CID 86731914
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate (CID 133118759) is [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](N=[N+]=[N-])OC(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate?
The InChIKey is MKZJGETUNXHZRX-ZVPKIOOISA-N. The full InChI is InChI=1S/C12H17N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h5,9-12H,1-4H3/t5?,9-,10?,11?,12+/m0/s1.
What are the key properties of [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate?
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate has a molecular weight of 315.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 133118759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).