(1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C16H19NO4 — CID 11346785

IUPAC(1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@](NC(=O)c2ccccc2)(C(=O)O)[C@H](O)C1
InChIInChI=1S/C16H19NO4/c1-10-8-13(18)16(15(20)21,9-11(10)2)17-14(19)12-6-4-3-5-7-12/h3-7,13,18H,8-9H2,1-2H3,(H,17,19)(H,20,21)/t13-,16+/m1/s1
InChIKeyJHCMZMUWOAYJHC-CJNGLKHVSA-N
MW289.33 g/mol
LogP1.73
Rot. Bonds3

About (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 11346785) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID11346785
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@](NC(=O)c2ccccc2)(C(=O)O)[C@H](O)C1
InChIInChI=1S/C16H19NO4/c1-10-8-13(18)16(15(20)21,9-11(10)2)17-14(19)12-6-4-3-5-7-12/h3-7,13,18H,8-9H2,1-2H3,(H,17,19)(H,20,21)/t13-,16+/m1/s1
InChIKeyJHCMZMUWOAYJHC-CJNGLKHVSA-N
XLogP1.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid 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 (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 11346785) is (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@](NC(=O)c2ccccc2)(C(=O)O)[C@H](O)C1.
What is the InChIKey of (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is JHCMZMUWOAYJHC-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-8-13(18)16(15(20)21,9-11(10)2)17-14(19)12-6-4-3-5-7-12/h3-7,13,18H,8-9H2,1-2H3,(H,17,19)(H,20,21)/t13-,16+/m1/s1.
What are the key properties of (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11346785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).