(1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one

C25H28O — CID 134921991

IUPAC(1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
SMILESCc1ccc([C@@H]2[C@@H]3CCC[C@@]2(CCC/C=C/c2ccccc2)C3=O)cc1
InChIInChI=1S/C25H28O/c1-19-13-15-21(16-14-19)23-22-12-8-18-25(23,24(22)26)17-7-3-6-11-20-9-4-2-5-10-20/h2,4-6,9-11,13-16,22-23H,3,7-8,12,17-18H2,1H3/b11-6+/t22-,23+,25+/m0/s1
InChIKeyPYWVOJRXYXYECK-WTYHTRSNSA-N
MW344.50 g/mol
LogP6.33
Rot. Bonds6

About (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one

(1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one (PubChem CID 134921991) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
PubChem CID134921991
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name(1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
SMILESCc1ccc([C@@H]2[C@@H]3CCC[C@@]2(CCC/C=C/c2ccccc2)C3=O)cc1
InChIInChI=1S/C25H28O/c1-19-13-15-21(16-14-19)23-22-12-8-18-25(23,24(22)26)17-7-3-6-11-20-9-4-2-5-10-20/h2,4-6,9-11,13-16,22-23H,3,7-8,12,17-18H2,1H3/b11-6+/t22-,23+,25+/m0/s1
InChIKeyPYWVOJRXYXYECK-WTYHTRSNSA-N
XLogP6.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one (CID 134921991) is (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one is Cc1ccc([C@@H]2[C@@H]3CCC[C@@]2(CCC/C=C/c2ccccc2)C3=O)cc1.
What is the InChIKey of (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
The InChIKey is PYWVOJRXYXYECK-WTYHTRSNSA-N. The full InChI is InChI=1S/C25H28O/c1-19-13-15-21(16-14-19)23-22-12-8-18-25(23,24(22)26)17-7-3-6-11-20-9-4-2-5-10-20/h2,4-6,9-11,13-16,22-23H,3,7-8,12,17-18H2,1H3/b11-6+/t22-,23+,25+/m0/s1.
What are the key properties of (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
(1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one has a molecular weight of 344.50 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 134921991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).