[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate

C34H52O6S — CID 134887490

IUPAC[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)C(OC1CC(C)CCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H52O6S/c1-24(18-21-38-28(5)35)13-11-14-27(4)32(40-30-23-25(2)19-22-39-30)33(31-26(3)15-12-20-34(31,6)7)41(36,37)29-16-9-8-10-17-29/h8-10,16-18,25,27,30,32-33H,11-15,19-23H2,1-7H3/b24-18+
InChIKeyQZWSLUWOZYESMK-HKOYGPOVSA-N
MW588.85 g/mol
LogP7.83
Rot. Bonds13

About [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate

[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate (PubChem CID 134887490) has the molecular formula C34H52O6S and a molecular weight of 588.85 g/mol. Its IUPAC name is [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
PubChem CID134887490
Molecular FormulaC34H52O6S
Molecular Weight588.85 g/mol
Exact Mass588.35
IUPAC Name[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)C(OC1CC(C)CCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H52O6S/c1-24(18-21-38-28(5)35)13-11-14-27(4)32(40-30-23-25(2)19-22-39-30)33(31-26(3)15-12-20-34(31,6)7)41(36,37)29-16-9-8-10-17-29/h8-10,16-18,25,27,30,32-33H,11-15,19-23H2,1-7H3/b24-18+
InChIKeyQZWSLUWOZYESMK-HKOYGPOVSA-N
XLogP7.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.85
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
CID 13265407
[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 15614577
8-Phenylsulfonylgeranylfarnesol tetrahydropyranyl ether
CID 129820394
[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
CID 132521797
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887138
[(E)-9-(benzenesulfonyl)-8-(1-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887243
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887452
2-[(2E,6E)-9-(benzenesulfonyl)-9-cyclohexyl-3,7-dimethylnona-2,6-dienoxy]oxane
CID 12116737

Frequently Asked Questions

What is the IUPAC name of [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The IUPAC name of [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate (CID 134887490) is [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate.
What is the SMILES notation for [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The canonical SMILES for [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCC(C)C(OC1CC(C)CCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The InChIKey is QZWSLUWOZYESMK-HKOYGPOVSA-N. The full InChI is InChI=1S/C34H52O6S/c1-24(18-21-38-28(5)35)13-11-14-27(4)32(40-30-23-25(2)19-22-39-30)33(31-26(3)15-12-20-34(31,6)7)41(36,37)29-16-9-8-10-17-29/h8-10,16-18,25,27,30,32-33H,11-15,19-23H2,1-7H3/b24-18+.
What are the key properties of [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate has a molecular weight of 588.85 g/mol, XLogP of 7.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate is sourced from PubChem (CID 134887490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).