[(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene

C56H80O8S2 — CID 11578859

About [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene

[(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene (PubChem CID 11578859) has the molecular formula C56H80O8S2 and a molecular weight of 945.38 g/mol. Its IUPAC name is [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene.

Molecular Properties

• Compound Name: [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene
• PubChem CID: 11578859
• Molecular Formula: C56H80O8S2
• Molecular Weight: 945.38 g/mol
• Exact Mass: 944.53
• IUPAC Name: [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene
• SMILES: COCOC(C(C)C/C=C/CC(C)C(OCOC)C(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)C(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C56H80O8S2/c1-41(31-33-49-43(3)25-21-35-55(49,7)8)37-51(65(57,58)47-27-15-13-16-28-47)53(63-39-61-11)45(5)23-19-20-24-46(6)54(64-40-62-12)52(66(59,60)48-29-17-14-18-30-48)38-42(2)32-34-50-44(4)26-22-36-56(50,9)10/h13-20,27-34,37-38,45-46,51-54H,21-26,35-36,39-40H2,1-12H3/b20-19+,33-31+,34-32+,41-37+,42-38+
• InChIKey: OOTLIVIKXLPXMB-ZWGFOQBFSA-N
• XLogP: 13.32
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.38
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene?

The IUPAC name of [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene (CID 11578859) is [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene.

What is the SMILES notation for [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene?

The canonical SMILES for [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene is COCOC(C(C)C/C=C/CC(C)C(OCOC)C(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)C(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene?

The InChIKey is OOTLIVIKXLPXMB-ZWGFOQBFSA-N. The full InChI is InChI=1S/C56H80O8S2/c1-41(31-33-49-43(3)25-21-35-55(49,7)8)37-51(65(57,58)47-27-15-13-16-28-47)53(63-39-61-11)45(5)23-19-20-24-46(6)54(64-40-62-12)52(66(59,60)48-29-17-14-18-30-48)38-42(2)32-34-50-44(4)26-22-36-56(50,9)10/h13-20,27-34,37-38,45-46,51-54H,21-26,35-36,39-40H2,1-12H3/b20-19+,33-31+,34-32+,41-37+,42-38+.

What are the key properties of [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene?

[(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene has a molecular weight of 945.38 g/mol, XLogP of 13.32, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3E,9E,15E,17E)-14-(benzenesulfonyl)-6,13-bis(methoxymethoxy)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,9,15,17-pentaen-5-yl]sulfonylbenzene is sourced from PubChem (CID 11578859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).