(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate

C14H13O3- — CID 6946030

IUPAC(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
SMILESO=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)/p-1/t11-,12+/m0/s1
InChIKeyJJALHZDTTJJYCI-NWDGAFQWSA-M
MW229.26 g/mol
LogP1.20
Rot. Bonds3

About (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate

(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate (PubChem CID 6946030) has the molecular formula C14H13O3- and a molecular weight of 229.26 g/mol. Its IUPAC name is (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
PubChem CID6946030
Molecular FormulaC14H13O3-
Molecular Weight229.26 g/mol
Exact Mass229.09
IUPAC Name(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
SMILESO=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)/p-1/t11-,12+/m0/s1
InChIKeyJJALHZDTTJJYCI-NWDGAFQWSA-M
XLogP1.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate 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

methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
CID 70591363
6-benzylcyclohex-3-ene-1-carboxylate
CID 78425420
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6969329
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 146004266
6-benzoyloxycyclohex-3-ene-1-carboxylic acid
CID 14484452
(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 2167062
sodium;formaldehyde;benzoate
CID 159976581
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate (CID 6946030) is (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate is O=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)[O-].
What is the InChIKey of (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
The InChIKey is JJALHZDTTJJYCI-NWDGAFQWSA-M. The full InChI is InChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)/p-1/t11-,12+/m0/s1.
What are the key properties of (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate has a molecular weight of 229.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6946030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).