phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone

C20H18O — CID 99951737

IUPACphenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESO=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C20H18O/c21-20(15-9-5-2-6-10-15)19-17-12-11-16(13-17)18(19)14-7-3-1-4-8-14/h1-12,16-19H,13H2/t16-,17-,18-,19+/m0/s1
InChIKeyYNDUNQKBWXIVNT-CADBVGFASA-N
MW274.36 g/mol
LogP4.48
Rot. Bonds3

About phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone

phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone (PubChem CID 99951737) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone.

Molecular Properties

Compound Namephenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
PubChem CID99951737
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Namephenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESO=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C20H18O/c21-20(15-9-5-2-6-10-15)19-17-12-11-16(13-17)18(19)14-7-3-1-4-8-14/h1-12,16-19H,13H2/t16-,17-,18-,19+/m0/s1
InChIKeyYNDUNQKBWXIVNT-CADBVGFASA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003805
[(1R,2R,3R,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003806
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 11602120
3-[(1R,2S,3R,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 51346284
2-(2-benzoyl-3-phenylcyclopropyl)acetyl chloride
CID 72801553
phenyl-[(1S,8R,9S,10R)-10-phenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]methanone
CID 154708999
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 91467684

Frequently Asked Questions

What is the IUPAC name of phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The IUPAC name of phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone (CID 99951737) is phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone.
What is the SMILES notation for phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The canonical SMILES for phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone is O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The InChIKey is YNDUNQKBWXIVNT-CADBVGFASA-N. The full InChI is InChI=1S/C20H18O/c21-20(15-9-5-2-6-10-15)19-17-12-11-16(13-17)18(19)14-7-3-1-4-8-14/h1-12,16-19H,13H2/t16-,17-,18-,19+/m0/s1.
What are the key properties of phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone has a molecular weight of 274.36 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone is sourced from PubChem (CID 99951737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).