[8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate

C29H42O5S — CID 54262005

IUPAC[8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-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)c1ccc(C)cc1
InChIInChI=1S/C29H42O5S/c1-20(17-19-34-24(5)30)10-8-11-23(4)27(31)28(26-22(3)12-9-18-29(26,6)7)35(32,33)25-15-13-21(2)14-16-25/h11,13-17,27-28,31H,8-10,12,18-19H2,1-7H3
InChIKeyREECIXILBLYUEO-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.26
Rot. Bonds10

About [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate

[8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (PubChem CID 54262005) has the molecular formula C29H42O5S and a molecular weight of 502.72 g/mol. Its IUPAC name is [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
PubChem CID54262005
Molecular FormulaC29H42O5S
Molecular Weight502.72 g/mol
Exact Mass502.28
IUPAC Name[8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-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)c1ccc(C)cc1
InChIInChI=1S/C29H42O5S/c1-20(17-19-34-24(5)30)10-8-11-23(4)27(31)28(26-22(3)12-9-18-29(26,6)7)35(32,33)25-15-13-21(2)14-16-25/h11,13-17,27-28,31H,8-10,12,18-19H2,1-7H3
InChIKeyREECIXILBLYUEO-UHFFFAOYSA-N
XLogP6.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.26
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 [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The IUPAC name of [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (CID 54262005) is [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.
What is the SMILES notation for [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The canonical SMILES for [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-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)c1ccc(C)cc1.
What is the InChIKey of [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The InChIKey is REECIXILBLYUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5S/c1-20(17-19-34-24(5)30)10-8-11-23(4)27(31)28(26-22(3)12-9-18-29(26,6)7)35(32,33)25-15-13-21(2)14-16-25/h11,13-17,27-28,31H,8-10,12,18-19H2,1-7H3.
What are the key properties of [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
[8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate has a molecular weight of 502.72 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is sourced from PubChem (CID 54262005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).