1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C16H16O2 — CID 134980042

IUPAC1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@]1(C(=O)c2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16O2/c1-11(17)16(10-12-7-8-14(16)9-12)15(18)13-5-3-2-4-6-13/h2-8,12,14H,9-10H2,1H3/t12-,14+,16-/m0/s1
InChIKeyOHAQUPYOXIIOCU-BJJXKVORSA-N
MW240.30 g/mol
LogP3.04
Rot. Bonds3

About 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 134980042) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID134980042
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@]1(C(=O)c2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16O2/c1-11(17)16(10-12-7-8-14(16)9-12)15(18)13-5-3-2-4-6-13/h2-8,12,14H,9-10H2,1H3/t12-,14+,16-/m0/s1
InChIKeyOHAQUPYOXIIOCU-BJJXKVORSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide
CID 134929453
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
(1R,2R,4S)-2-phenylbicyclo[2.2.1]hept-5-en-2-ol
CID 98523856
(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21152858
ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14593070
tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136028
methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11817761
(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68913531
1-bicyclo[2.2.1]hept-2-enyl(phenyl)methanone
CID 13440469
(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6993758
iron;1-phenylethanone
CID 70488357

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 134980042) is 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@@]1(C(=O)c2ccccc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is OHAQUPYOXIIOCU-BJJXKVORSA-N. The full InChI is InChI=1S/C16H16O2/c1-11(17)16(10-12-7-8-14(16)9-12)15(18)13-5-3-2-4-6-13/h2-8,12,14H,9-10H2,1H3/t12-,14+,16-/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 240.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 134980042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).