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

C15H16O3 — CID 102464913

IUPACmethyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H16O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-8,12-13H,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyWYWNGGGBUHKPSW-QWHCGFSZSA-N
MW244.29 g/mol
LogP2.62
Rot. Bonds3

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

methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate (PubChem CID 102464913) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
PubChem CID102464913
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Namemethyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H16O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-8,12-13H,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyWYWNGGGBUHKPSW-QWHCGFSZSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 6946030
methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate
CID 53348826
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate
CID 1484818
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 132518437
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate (CID 102464913) is methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
The InChIKey is WYWNGGGBUHKPSW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H16O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-8,12-13H,9-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102464913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).