(2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol

C26H36O3S — CID 15614589

IUPAC(2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol
SMILESCC1=C(/C(=C/C(C)=C/CC/C(C)=C/CO)S(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C26H36O3S/c1-20(16-18-27)11-9-12-21(2)19-24(25-22(3)13-10-17-26(25,4)5)30(28,29)23-14-7-6-8-15-23/h6-8,12,14-16,19,27H,9-11,13,17-18H2,1-5H3/b20-16+,21-12+,24-19-
InChIKeyJLXSOWZJFWJIHC-RHNOKDNDSA-N
MW428.64 g/mol
LogP6.54
Rot. Bonds8

About (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol

(2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol (PubChem CID 15614589) has the molecular formula C26H36O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol.

Molecular Properties

Compound Name(2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol
PubChem CID15614589
Molecular FormulaC26H36O3S
Molecular Weight428.64 g/mol
Exact Mass428.24
IUPAC Name(2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol
SMILESCC1=C(/C(=C/C(C)=C/CC/C(C)=C/CO)S(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C26H36O3S/c1-20(16-18-27)11-9-12-21(2)19-24(25-22(3)13-10-17-26(25,4)5)30(28,29)23-14-7-6-8-15-23/h6-8,12,14-16,19,27H,9-11,13,17-18H2,1-5H3/b20-16+,21-12+,24-19-
InChIKeyJLXSOWZJFWJIHC-RHNOKDNDSA-N
XLogP6.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
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 (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol?
The IUPAC name of (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol (CID 15614589) is (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol.
What is the SMILES notation for (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol?
The canonical SMILES for (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol is CC1=C(/C(=C/C(C)=C/CC/C(C)=C/CO)S(=O)(=O)c2ccccc2)C(C)(C)CCC1.
What is the InChIKey of (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol?
The InChIKey is JLXSOWZJFWJIHC-RHNOKDNDSA-N. The full InChI is InChI=1S/C26H36O3S/c1-20(16-18-27)11-9-12-21(2)19-24(25-22(3)13-10-17-26(25,4)5)30(28,29)23-14-7-6-8-15-23/h6-8,12,14-16,19,27H,9-11,13,17-18H2,1-5H3/b20-16+,21-12+,24-19-.
What are the key properties of (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol?
(2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol has a molecular weight of 428.64 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,8Z)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol is sourced from PubChem (CID 15614589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).