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

C17H18O2 — CID 10777333

IUPAC1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone
SMILESCC(=O)[C@H]1[C@@H](C(=O)Cc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H18O2/c1-11(18)16-13-7-8-14(10-13)17(16)15(19)9-12-5-3-2-4-6-12/h2-8,13-14,16-17H,9-10H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyAVQPKAWEBIBDDA-YALNPMBYSA-N
MW254.33 g/mol
LogP2.83
Rot. Bonds4

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

1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone (PubChem CID 10777333) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone
PubChem CID10777333
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone
SMILESCC(=O)[C@H]1[C@@H](C(=O)Cc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H18O2/c1-11(18)16-13-7-8-14(10-13)17(16)15(19)9-12-5-3-2-4-6-12/h2-8,13-14,16-17H,9-10H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyAVQPKAWEBIBDDA-YALNPMBYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone?
The IUPAC name of 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone (CID 10777333) is 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone.
What is the SMILES notation for 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone?
The canonical SMILES for 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone is CC(=O)[C@H]1[C@@H](C(=O)Cc2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone?
The InChIKey is AVQPKAWEBIBDDA-YALNPMBYSA-N. The full InChI is InChI=1S/C17H18O2/c1-11(18)16-13-7-8-14(10-13)17(16)15(19)9-12-5-3-2-4-6-12/h2-8,13-14,16-17H,9-10H2,1H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone?
1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone has a molecular weight of 254.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone is sourced from PubChem (CID 10777333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).