[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate

C16H17N3O5 — CID 10640231

IUPAC[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate
SMILESCOC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H17N3O5/c1-23-14(21)8-11-7-12(20)9-13(18-19-17)15(11)24-16(22)10-5-3-2-4-6-10/h2-6,8,12-13,15,20H,7,9H2,1H3/b11-8+/t12-,13+,15+/m0/s1
InChIKeyHOQGHDWSOWFJRK-UEPJRXRCSA-N
MW331.33 g/mol
LogP2.14
Rot. Bonds4

About [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate

[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate (PubChem CID 10640231) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate
PubChem CID10640231
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate
SMILESCOC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H17N3O5/c1-23-14(21)8-11-7-12(20)9-13(18-19-17)15(11)24-16(22)10-5-3-2-4-6-10/h2-6,8,12-13,15,20H,7,9H2,1H3/b11-8+/t12-,13+,15+/m0/s1
InChIKeyHOQGHDWSOWFJRK-UEPJRXRCSA-N
XLogP2.14
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate 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 [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate?
The IUPAC name of [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate (CID 10640231) is [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate.
What is the SMILES notation for [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate?
The canonical SMILES for [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate is COC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate?
The InChIKey is HOQGHDWSOWFJRK-UEPJRXRCSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-14(21)8-11-7-12(20)9-13(18-19-17)15(11)24-16(22)10-5-3-2-4-6-10/h2-6,8,12-13,15,20H,7,9H2,1H3/b11-8+/t12-,13+,15+/m0/s1.
What are the key properties of [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate?
[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate has a molecular weight of 331.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate is sourced from PubChem (CID 10640231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).