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

C70H106O9S — CID 66561536

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

1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene (PubChem CID 66561536) has the molecular formula C70H106O9S and a molecular weight of 1123.68 g/mol. Its IUPAC name is 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene.

Molecular Properties

• Compound Name: 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene
• PubChem CID: 66561536
• Molecular Formula: C70H106O9S
• Molecular Weight: 1123.68 g/mol
• Exact Mass: 1122.76
• IUPAC Name: 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene
• SMILES: COCOc1c(C)c(C/C=C(\C)C(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)CCC=C(C)C)S(=O)(=O)c2ccc(OC)cc2)c(OCOC)c(OC)c1OC
• InChI: InChI=1S/C70H106O9S/c1-52(2)26-18-27-53(3)28-19-29-54(4)30-20-31-55(5)32-21-33-56(6)34-22-35-57(7)36-23-37-58(8)38-24-39-59(9)40-25-41-60(10)42-49-66(80(71,72)64-46-44-63(75-15)45-47-64)61(11)43-48-65-62(12)67(78-50-73-13)69(76-16)70(77-17)68(65)79-51-74-14/h26,28,30,32,34,36,38,40,42-47,66H,18-25,27,29,31,33,35,37,39,41,48-51H2,1-17H3/b53-28+,54-30+,55-32+,56-34+,57-36+,58-38+,59-40+,60-42+,61-43+
• InChIKey: KKCUWVCULJXFCU-VYLQEYSHSA-N
• XLogP: 19.49
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.68
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene?

The IUPAC name of 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene (CID 66561536) is 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene.

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

The canonical SMILES for 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene is COCOc1c(C)c(C/C=C(\C)C(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)CCC=C(C)C)S(=O)(=O)c2ccc(OC)cc2)c(OCOC)c(OC)c1OC.

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

The InChIKey is KKCUWVCULJXFCU-VYLQEYSHSA-N. The full InChI is InChI=1S/C70H106O9S/c1-52(2)26-18-27-53(3)28-19-29-54(4)30-20-31-55(5)32-21-33-56(6)34-22-35-57(7)36-23-37-58(8)38-24-39-59(9)40-25-41-60(10)42-49-66(80(71,72)64-46-44-63(75-15)45-47-64)61(11)43-48-65-62(12)67(78-50-73-13)69(76-16)70(77-17)68(65)79-51-74-14/h26,28,30,32,34,36,38,40,42-47,66H,18-25,27,29,31,33,35,37,39,41,48-51H2,1-17H3/b53-28+,54-30+,55-32+,56-34+,57-36+,58-38+,59-40+,60-42+,61-43+.

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

1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene has a molecular weight of 1123.68 g/mol, XLogP of 19.49, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene is sourced from PubChem (CID 66561536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).