[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate

C12H19NO7 — CID 23270681

IUPAC[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate
SMILESCCOC1CC(OC(C)=O)C([N+](=O)[O-])[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H19NO7/c1-4-18-9-5-10(19-7(2)14)12(13(16)17)11(6-9)20-8(3)15/h9-12H,4-6H2,1-3H3/t9?,10-,11?,12?/m0/s1
InChIKeyLVPRTFIEPIWEEW-GHNGPNRHSA-N
MW289.28 g/mol
LogP0.69
Rot. Bonds5

About [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate

[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate (PubChem CID 23270681) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate.

Molecular Properties

Compound Name[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate
PubChem CID23270681
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate
SMILESCCOC1CC(OC(C)=O)C([N+](=O)[O-])[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H19NO7/c1-4-18-9-5-10(19-7(2)14)12(13(16)17)11(6-9)20-8(3)15/h9-12H,4-6H2,1-3H3/t9?,10-,11?,12?/m0/s1
InChIKeyLVPRTFIEPIWEEW-GHNGPNRHSA-N
XLogP0.69
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate?
The IUPAC name of [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate (CID 23270681) is [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate.
What is the SMILES notation for [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate?
The canonical SMILES for [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate is CCOC1CC(OC(C)=O)C([N+](=O)[O-])[C@@H](OC(C)=O)C1.
What is the InChIKey of [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate?
The InChIKey is LVPRTFIEPIWEEW-GHNGPNRHSA-N. The full InChI is InChI=1S/C12H19NO7/c1-4-18-9-5-10(19-7(2)14)12(13(16)17)11(6-9)20-8(3)15/h9-12H,4-6H2,1-3H3/t9?,10-,11?,12?/m0/s1.
What are the key properties of [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate?
[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate has a molecular weight of 289.28 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate is sourced from PubChem (CID 23270681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).