[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate

C28H38O4S — CID 5358823

IUPAC[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H38O4S/c1-21(14-15-27-23(3)11-10-17-28(27,5)6)19-26(20-22(2)16-18-32-24(4)29)33(30,31)25-12-8-7-9-13-25/h7-9,12-16,19,26H,10-11,17-18,20H2,1-6H3/b15-14+,21-19+,22-16+
InChIKeySZFVBHITSFXTKL-KNZFTCEKSA-N
MW470.68 g/mol
LogP6.76
Rot. Bonds9

About [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate

[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate (PubChem CID 5358823) has the molecular formula C28H38O4S and a molecular weight of 470.68 g/mol. Its IUPAC name is [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
PubChem CID5358823
Molecular FormulaC28H38O4S
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Name[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H38O4S/c1-21(14-15-27-23(3)11-10-17-28(27,5)6)19-26(20-22(2)16-18-32-24(4)29)33(30,31)25-12-8-7-9-13-25/h7-9,12-16,19,26H,10-11,17-18,20H2,1-6H3/b15-14+,21-19+,22-16+
InChIKeySZFVBHITSFXTKL-KNZFTCEKSA-N
XLogP6.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
The IUPAC name of [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate (CID 5358823) is [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate.
What is the SMILES notation for [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
The canonical SMILES for [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate is CC(=O)OC/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
The InChIKey is SZFVBHITSFXTKL-KNZFTCEKSA-N. The full InChI is InChI=1S/C28H38O4S/c1-21(14-15-27-23(3)11-10-17-28(27,5)6)19-26(20-22(2)16-18-32-24(4)29)33(30,31)25-12-8-7-9-13-25/h7-9,12-16,19,26H,10-11,17-18,20H2,1-6H3/b15-14+,21-19+,22-16+.
What are the key properties of [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate has a molecular weight of 470.68 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate is sourced from PubChem (CID 5358823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).