1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene

C70H106O8S — CID 15950632

About 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene

1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene (PubChem CID 15950632) has the molecular formula C70H106O8S and a molecular weight of 1107.68 g/mol. Its IUPAC name is 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene.

Molecular Properties

• Compound Name: 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene
• PubChem CID: 15950632
• Molecular Formula: C70H106O8S
• Molecular Weight: 1107.68 g/mol
• Exact Mass: 1106.76
• IUPAC Name: 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene
• SMILES: COCCOCOc1c(C/C=C(\C)CC(/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)c2ccccc2)c(C)c(OC)c(OC)c1OC
• InChI: InChI=1S/C70H106O8S/c1-53(2)28-20-29-54(3)30-21-31-55(4)32-22-33-56(5)34-23-35-57(6)36-24-37-58(7)38-25-39-59(8)40-26-41-60(9)42-27-43-61(10)50-65(79(71,72)64-44-18-17-19-45-64)51-62(11)46-47-66-63(12)67(74-14)69(75-15)70(76-16)68(66)78-52-77-49-48-73-13/h17-19,28,30,32,34,36,38,40,42,44-46,50,65H,20-27,29,31,33,35,37,39,41,43,47-49,51-52H2,1-16H3/b54-30+,55-32+,56-34+,57-36+,58-38+,59-40+,60-42+,61-50+,62-46+
• InChIKey: IDIDXTUWUFFZJR-OUUQIDRVSA-N
• XLogP: 19.52
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.68
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene?

The IUPAC name of 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene (CID 15950632) is 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene.

What is the SMILES notation for 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene?

The canonical SMILES for 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene is COCCOCOc1c(C/C=C(\C)CC(/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)c2ccccc2)c(C)c(OC)c(OC)c1OC.

What is the InChIKey of 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene?

The InChIKey is IDIDXTUWUFFZJR-OUUQIDRVSA-N. The full InChI is InChI=1S/C70H106O8S/c1-53(2)28-20-29-54(3)30-21-31-55(4)32-22-33-56(5)34-23-35-57(6)36-24-37-58(7)38-25-39-59(8)40-26-41-60(9)42-27-43-61(10)50-65(79(71,72)64-44-18-17-19-45-64)51-62(11)46-47-66-63(12)67(74-14)69(75-15)70(76-16)68(66)78-52-77-49-48-73-13/h17-19,28,30,32,34,36,38,40,42,44-46,50,65H,20-27,29,31,33,35,37,39,41,43,47-49,51-52H2,1-16H3/b54-30+,55-32+,56-34+,57-36+,58-38+,59-40+,60-42+,61-50+,62-46+.

What are the key properties of 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene?

1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene has a molecular weight of 1107.68 g/mol, XLogP of 19.52, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene is sourced from PubChem (CID 15950632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).