[(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate

C28H38O5S — CID 163359706

IUPAC[(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)C/C=C/CC(OC(=O)c1ccccc1)C1CCCCC1)C(=O)C2
InChIInChI=1S/C28H38O5S/c1-27(2)23-16-17-28(27,25(29)19-23)20-34(31,32)18-10-9-15-24(21-11-5-3-6-12-21)33-26(30)22-13-7-4-8-14-22/h4,7-10,13-14,21,23-24H,3,5-6,11-12,15-20H2,1-2H3/b10-9+
InChIKeyKDQIGRBMHZCLMR-MDZDMXLPSA-N
MW486.67 g/mol
LogP5.55
Rot. Bonds9

About [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate

[(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate (PubChem CID 163359706) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate
PubChem CID163359706
Molecular FormulaC28H38O5S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Name[(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)C/C=C/CC(OC(=O)c1ccccc1)C1CCCCC1)C(=O)C2
InChIInChI=1S/C28H38O5S/c1-27(2)23-16-17-28(27,25(29)19-23)20-34(31,32)18-10-9-15-24(21-11-5-3-6-12-21)33-26(30)22-13-7-4-8-14-22/h4,7-10,13-14,21,23-24H,3,5-6,11-12,15-20H2,1-2H3/b10-9+
InChIKeyKDQIGRBMHZCLMR-MDZDMXLPSA-N
XLogP5.55
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate?
The IUPAC name of [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate (CID 163359706) is [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate.
What is the SMILES notation for [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate?
The canonical SMILES for [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate is CC1(C)C2CCC1(CS(=O)(=O)C/C=C/CC(OC(=O)c1ccccc1)C1CCCCC1)C(=O)C2.
What is the InChIKey of [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate?
The InChIKey is KDQIGRBMHZCLMR-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H38O5S/c1-27(2)23-16-17-28(27,25(29)19-23)20-34(31,32)18-10-9-15-24(21-11-5-3-6-12-21)33-26(30)22-13-7-4-8-14-22/h4,7-10,13-14,21,23-24H,3,5-6,11-12,15-20H2,1-2H3/b10-9+.
What are the key properties of [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate?
[(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate has a molecular weight of 486.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclohexyl-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]pent-3-enyl] benzoate is sourced from PubChem (CID 163359706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).