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

C33H48O6S — CID 15614577

IUPAC[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H48O6S/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/h7-9,15,17-18,20,29,31-32H,10-14,16,19,21-23H2,1-6H3/b24-20+,26-15+
InChIKeyLLKSFPSETTUVEV-SCKDVEMDSA-N
MW572.81 g/mol
LogP7.50
Rot. Bonds12

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

[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (PubChem CID 15614577) has the molecular formula C33H48O6S and a molecular weight of 572.81 g/mol. Its IUPAC name is [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
PubChem CID15614577
Molecular FormulaC33H48O6S
Molecular Weight572.81 g/mol
Exact Mass572.32
IUPAC Name[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H48O6S/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/h7-9,15,17-18,20,29,31-32H,10-14,16,19,21-23H2,1-6H3/b24-20+,26-15+
InChIKeyLLKSFPSETTUVEV-SCKDVEMDSA-N
XLogP7.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate with MolForge

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Related Compounds

[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
[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
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
methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate
CID 134886786
[(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
[(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 [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The IUPAC name of [(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) is [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The InChIKey is LLKSFPSETTUVEV-SCKDVEMDSA-N. The full InChI is InChI=1S/C33H48O6S/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/h7-9,15,17-18,20,29,31-32H,10-14,16,19,21-23H2,1-6H3/b24-20+,26-15+.
What are the key properties of [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate has a molecular weight of 572.81 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is sourced from PubChem (CID 15614577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).