methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate

C32H46O6S — CID 13265407

IUPACmethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H46O6S/c1-23(22-27(33)36-6)14-12-15-25(3)30(38-28-19-10-11-21-37-28)31(29-24(2)16-13-20-32(29,4)5)39(34,35)26-17-8-7-9-18-26/h7-9,15,17-18,22,28,30-31H,10-14,16,19-21H2,1-6H3/b23-22+,25-15+
InChIKeyTXINLENCHVANGM-HCYCSIGCSA-N
MW558.78 g/mol
LogP7.11
Rot. Bonds11

About methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate

methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate (PubChem CID 13265407) has the molecular formula C32H46O6S and a molecular weight of 558.78 g/mol. Its IUPAC name is methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
PubChem CID13265407
Molecular FormulaC32H46O6S
Molecular Weight558.78 g/mol
Exact Mass558.30
IUPAC Namemethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H46O6S/c1-23(22-27(33)36-6)14-12-15-25(3)30(38-28-19-10-11-21-37-28)31(29-24(2)16-13-20-32(29,4)5)39(34,35)26-17-8-7-9-18-26/h7-9,15,17-18,22,28,30-31H,10-14,16,19-21H2,1-6H3/b23-22+,25-15+
InChIKeyTXINLENCHVANGM-HCYCSIGCSA-N
XLogP7.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate with MolForge

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Related Compounds

[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
[(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
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
[(2E,6E)-9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 13826361
[(1E,3E,5E,7E,11E,13E,15E,17E)-10-(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-yl] acetate
CID 19839155
[9-(Benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 54355841

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate?
The IUPAC name of 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) is methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate is COC(=O)/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 methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate?
The InChIKey is TXINLENCHVANGM-HCYCSIGCSA-N. The full InChI is InChI=1S/C32H46O6S/c1-23(22-27(33)36-6)14-12-15-25(3)30(38-28-19-10-11-21-37-28)31(29-24(2)16-13-20-32(29,4)5)39(34,35)26-17-8-7-9-18-26/h7-9,15,17-18,22,28,30-31H,10-14,16,19-21H2,1-6H3/b23-22+,25-15+.
What are the key properties of methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate?
methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate has a molecular weight of 558.78 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate is sourced from PubChem (CID 13265407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).