[9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene

C27H38O3S — CID 54271444

IUPAC[9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
SMILESCOCC=C(C)CC(C=C(C)C=CC1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H38O3S/c1-21(14-15-26-23(3)11-10-17-27(26,4)5)19-25(20-22(2)16-18-30-6)31(28,29)24-12-8-7-9-13-24/h7-9,12-16,19,25H,10-11,17-18,20H2,1-6H3
InChIKeyRKKNNEYCPAJXFN-UHFFFAOYSA-N
MW442.67 g/mol
LogP6.84
Rot. Bonds9

About [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene

[9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene (PubChem CID 54271444) has the molecular formula C27H38O3S and a molecular weight of 442.67 g/mol. Its IUPAC name is [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene.

Molecular Properties

Compound Name[9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
PubChem CID54271444
Molecular FormulaC27H38O3S
Molecular Weight442.67 g/mol
Exact Mass442.25
IUPAC Name[9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
SMILESCOCC=C(C)CC(C=C(C)C=CC1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H38O3S/c1-21(14-15-26-23(3)11-10-17-27(26,4)5)19-25(20-22(2)16-18-30-6)31(28,29)24-12-8-7-9-13-24/h7-9,12-16,19,25H,10-11,17-18,20H2,1-6H3
InChIKeyRKKNNEYCPAJXFN-UHFFFAOYSA-N
XLogP6.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
The IUPAC name of [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene (CID 54271444) is [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene.
What is the SMILES notation for [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
The canonical SMILES for [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene is COCC=C(C)CC(C=C(C)C=CC1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
The InChIKey is RKKNNEYCPAJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3S/c1-21(14-15-26-23(3)11-10-17-27(26,4)5)19-25(20-22(2)16-18-30-6)31(28,29)24-12-8-7-9-13-24/h7-9,12-16,19,25H,10-11,17-18,20H2,1-6H3.
What are the key properties of [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
[9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene has a molecular weight of 442.67 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene is sourced from PubChem (CID 54271444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).