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

C33H50O6S — CID 134887138

IUPAC[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H50O6S/c1-24(20-23-37-27(4)34)14-12-15-26(3)31(39-29-19-10-11-22-38-29)32(30-25(2)16-13-21-33(30,5)6)40(35,36)28-17-8-7-9-18-28/h7-9,17-18,20,26,29,31-32H,10-16,19,21-23H2,1-6H3/b24-20+
InChIKeyLCSXDUWDLCABSL-HIXSDJFHSA-N
MW574.82 g/mol
LogP7.58
Rot. Bonds13

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

[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate (PubChem CID 134887138) has the molecular formula C33H50O6S and a molecular weight of 574.82 g/mol. Its IUPAC name is [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
PubChem CID134887138
Molecular FormulaC33H50O6S
Molecular Weight574.82 g/mol
Exact Mass574.33
IUPAC Name[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H50O6S/c1-24(20-23-37-27(4)34)14-12-15-26(3)31(39-29-19-10-11-22-38-29)32(30-25(2)16-13-21-33(30,5)6)40(35,36)28-17-8-7-9-18-28/h7-9,17-18,20,26,29,31-32H,10-16,19,21-23H2,1-6H3/b24-20+
InChIKeyLCSXDUWDLCABSL-HIXSDJFHSA-N
XLogP7.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 57.58
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)-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
[(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
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-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The IUPAC name of [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate (CID 134887138) is [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate.
What is the SMILES notation for [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The canonical SMILES for [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCC(C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The InChIKey is LCSXDUWDLCABSL-HIXSDJFHSA-N. The full InChI is InChI=1S/C33H50O6S/c1-24(20-23-37-27(4)34)14-12-15-26(3)31(39-29-19-10-11-22-38-29)32(30-25(2)16-13-21-33(30,5)6)40(35,36)28-17-8-7-9-18-28/h7-9,17-18,20,26,29,31-32H,10-16,19,21-23H2,1-6H3/b24-20+.
What are the key properties of [(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate has a molecular weight of 574.82 g/mol, XLogP of 7.58, 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-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate is sourced from PubChem (CID 134887138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).