[(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate

C27H38O5S — CID 163359690

IUPAC[(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate
SMILESCCCCCC(C/C=C/CS(=O)(=O)CC12CCC(CC1=O)C2(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C27H38O5S/c1-4-5-7-14-23(32-25(29)21-12-8-6-9-13-21)15-10-11-18-33(30,31)20-27-17-16-22(19-24(27)28)26(27,2)3/h6,8-13,22-23H,4-5,7,14-20H2,1-3H3/b11-10+
InChIKeyGUUAMEQARONDGH-ZHACJKMWSA-N
MW474.66 g/mol
LogP5.55
Rot. Bonds12

About [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate

[(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate (PubChem CID 163359690) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate.

Molecular Properties

Compound Name[(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate
PubChem CID163359690
Molecular FormulaC27H38O5S
Molecular Weight474.66 g/mol
Exact Mass474.24
IUPAC Name[(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate
SMILESCCCCCC(C/C=C/CS(=O)(=O)CC12CCC(CC1=O)C2(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C27H38O5S/c1-4-5-7-14-23(32-25(29)21-12-8-6-9-13-21)15-10-11-18-33(30,31)20-27-17-16-22(19-24(27)28)26(27,2)3/h6,8-13,22-23H,4-5,7,14-20H2,1-3H3/b11-10+
InChIKeyGUUAMEQARONDGH-ZHACJKMWSA-N
XLogP5.55
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate?
The IUPAC name of [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate (CID 163359690) is [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate.
What is the SMILES notation for [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate?
The canonical SMILES for [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate is CCCCCC(C/C=C/CS(=O)(=O)CC12CCC(CC1=O)C2(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate?
The InChIKey is GUUAMEQARONDGH-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H38O5S/c1-4-5-7-14-23(32-25(29)21-12-8-6-9-13-21)15-10-11-18-33(30,31)20-27-17-16-22(19-24(27)28)26(27,2)3/h6,8-13,22-23H,4-5,7,14-20H2,1-3H3/b11-10+.
What are the key properties of [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate?
[(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate has a molecular weight of 474.66 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]dec-2-en-5-yl] benzoate is sourced from PubChem (CID 163359690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).