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

C21H18O2 — CID 98136767

IUPAC[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H18O2/c22-20(14-7-3-1-4-8-14)18-16-11-12-17(13-16)19(18)21(23)15-9-5-2-6-10-15/h1-12,16-19H,13H2/t16-,17-,18-,19+/m0/s1
InChIKeyKAFIRIBTVAQVNC-CADBVGFASA-N
MW302.37 g/mol
LogP4.19
Rot. Bonds4

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

[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (PubChem CID 98136767) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
PubChem CID98136767
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H18O2/c22-20(14-7-3-1-4-8-14)18-16-11-12-17(13-16)19(18)21(23)15-9-5-2-6-10-15/h1-12,16-19H,13H2/t16-,17-,18-,19+/m0/s1
InChIKeyKAFIRIBTVAQVNC-CADBVGFASA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 11602120
[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone
CID 129385522
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98066243
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
oxiran-2-yl(phenyl)methanone
CID 11788375
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone
CID 130787832

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The IUPAC name of [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (CID 98136767) is [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The canonical SMILES for [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The InChIKey is KAFIRIBTVAQVNC-CADBVGFASA-N. The full InChI is InChI=1S/C21H18O2/c22-20(14-7-3-1-4-8-14)18-16-11-12-17(13-16)19(18)21(23)15-9-5-2-6-10-15/h1-12,16-19H,13H2/t16-,17-,18-,19+/m0/s1.
What are the key properties of [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone has a molecular weight of 302.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is sourced from PubChem (CID 98136767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).