[9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate

C28H40O5S — CID 54355841

IUPAC[9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H40O5S/c1-20(17-19-33-23(4)29)12-10-13-22(3)26(30)27(25-21(2)14-11-18-28(25,5)6)34(31,32)24-15-8-7-9-16-24/h7-9,13,15-17,26-27,30H,10-12,14,18-19H2,1-6H3
InChIKeyUJAPZYWMXUQKFE-UHFFFAOYSA-N
MW488.69 g/mol
LogP5.95
Rot. Bonds10

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

[9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (PubChem CID 54355841) has the molecular formula C28H40O5S and a molecular weight of 488.69 g/mol. Its IUPAC name is [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
PubChem CID54355841
Molecular FormulaC28H40O5S
Molecular Weight488.69 g/mol
Exact Mass488.26
IUPAC Name[9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H40O5S/c1-20(17-19-33-23(4)29)12-10-13-22(3)26(30)27(25-21(2)14-11-18-28(25,5)6)34(31,32)24-15-8-7-9-16-24/h7-9,13,15-17,26-27,30H,10-12,14,18-19H2,1-6H3
InChIKeyUJAPZYWMXUQKFE-UHFFFAOYSA-N
XLogP5.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 55.95
H-Bond Donors ≤ 51
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 [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The IUPAC name of [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (CID 54355841) is [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.
What is the SMILES notation for [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The canonical SMILES for [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is CC(=O)OCC=C(C)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The InChIKey is UJAPZYWMXUQKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5S/c1-20(17-19-33-23(4)29)12-10-13-22(3)26(30)27(25-21(2)14-11-18-28(25,5)6)34(31,32)24-15-8-7-9-16-24/h7-9,13,15-17,26-27,30H,10-12,14,18-19H2,1-6H3.
What are the key properties of [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
[9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate has a molecular weight of 488.69 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is sourced from PubChem (CID 54355841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).