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

C16H18O2 — CID 24767377

IUPAC1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOc1ccc([C@H]2[C@H](C(C)=O)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H18O2/c1-10(17)15-12-3-4-13(9-12)16(15)11-5-7-14(18-2)8-6-11/h3-8,12-13,15-16H,9H2,1-2H3/t12-,13+,15-,16-/m1/s1
InChIKeyPCIXRONFFXSOFL-OCVGTWLNSA-N
MW242.32 g/mol
LogP3.19
Rot. Bonds3

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

1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 24767377) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID24767377
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOc1ccc([C@H]2[C@H](C(C)=O)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H18O2/c1-10(17)15-12-3-4-13(9-12)16(15)11-5-7-14(18-2)8-6-11/h3-8,12-13,15-16H,9H2,1-2H3/t12-,13+,15-,16-/m1/s1
InChIKeyPCIXRONFFXSOFL-OCVGTWLNSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.19
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

1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767376
1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767375
(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102575898
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198517
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
CID 101136009
1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101012303
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 24767377) is 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is COc1ccc([C@H]2[C@H](C(C)=O)[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is PCIXRONFFXSOFL-OCVGTWLNSA-N. The full InChI is InChI=1S/C16H18O2/c1-10(17)15-12-3-4-13(9-12)16(15)11-5-7-14(18-2)8-6-11/h3-8,12-13,15-16H,9H2,1-2H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 242.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 24767377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).