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

C30H44O6S — CID 11038761

IUPAC[(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCOCOC(/C(C)=C/CC/C(C)=C/COC(C)=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H44O6S/c1-22(18-20-35-25(4)31)13-11-14-24(3)28(36-21-34-7)29(27-23(2)15-12-19-30(27,5)6)37(32,33)26-16-9-8-10-17-26/h8-10,14,16-18,28-29H,11-13,15,19-21H2,1-7H3/b22-18+,24-14+
InChIKeyNJNBYEXSBYRKGC-KDGGPIOESA-N
MW532.74 g/mol
LogP6.58
Rot. Bonds13

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

[(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (PubChem CID 11038761) has the molecular formula C30H44O6S and a molecular weight of 532.74 g/mol. Its IUPAC name is [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
PubChem CID11038761
Molecular FormulaC30H44O6S
Molecular Weight532.74 g/mol
Exact Mass532.29
IUPAC Name[(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCOCOC(/C(C)=C/CC/C(C)=C/COC(C)=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H44O6S/c1-22(18-20-35-25(4)31)13-11-14-24(3)28(36-21-34-7)29(27-23(2)15-12-19-30(27,5)6)37(32,33)26-16-9-8-10-17-26/h8-10,14,16-18,28-29H,11-13,15,19-21H2,1-7H3/b22-18+,24-14+
InChIKeyNJNBYEXSBYRKGC-KDGGPIOESA-N
XLogP6.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (CID 11038761) is [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is COCOC(/C(C)=C/CC/C(C)=C/COC(C)=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The InChIKey is NJNBYEXSBYRKGC-KDGGPIOESA-N. The full InChI is InChI=1S/C30H44O6S/c1-22(18-20-35-25(4)31)13-11-14-24(3)28(36-21-34-7)29(27-23(2)15-12-19-30(27,5)6)37(32,33)26-16-9-8-10-17-26/h8-10,14,16-18,28-29H,11-13,15,19-21H2,1-7H3/b22-18+,24-14+.
What are the key properties of [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
[(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate has a molecular weight of 532.74 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is sourced from PubChem (CID 11038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).