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

C30H46O6S — CID 134887452

IUPAC[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
SMILESCOCOC(C(C)CCC/C(C)=C/COC(C)=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H46O6S/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/h8-10,16-18,24,28-29H,11-15,19-21H2,1-7H3/b22-18+
InChIKeyYREWPURDQNRSCV-RELWKKBWSA-N
MW534.76 g/mol
LogP6.66
Rot. Bonds14

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

[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate (PubChem CID 134887452) has the molecular formula C30H46O6S and a molecular weight of 534.76 g/mol. Its IUPAC name is [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
PubChem CID134887452
Molecular FormulaC30H46O6S
Molecular Weight534.76 g/mol
Exact Mass534.30
IUPAC Name[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
SMILESCOCOC(C(C)CCC/C(C)=C/COC(C)=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H46O6S/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/h8-10,16-18,24,28-29H,11-15,19-21H2,1-7H3/b22-18+
InChIKeyYREWPURDQNRSCV-RELWKKBWSA-N
XLogP6.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.76
LogP ≤ 56.66
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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Related Compounds

[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate
CID 11027322
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392
[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
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
[(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
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
[4-(Benzenesulfonyl)-2-methyldecan-3-yl] acetate
CID 134886522

Frequently Asked Questions

What is the IUPAC name of [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The IUPAC name of [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate (CID 134887452) is [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate.
What is the SMILES notation for [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The canonical SMILES for [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate is COCOC(C(C)CCC/C(C)=C/COC(C)=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
The InChIKey is YREWPURDQNRSCV-RELWKKBWSA-N. The full InChI is InChI=1S/C30H46O6S/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/h8-10,16-18,24,28-29H,11-15,19-21H2,1-7H3/b22-18+.
What are the key properties of [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate?
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate has a molecular weight of 534.76 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate is sourced from PubChem (CID 134887452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).