[3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C56H70O15S4 — CID 25068702

About [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 25068702) has the molecular formula C56H70O15S4 and a molecular weight of 1111.43 g/mol. Its IUPAC name is [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
• PubChem CID: 25068702
• Molecular Formula: C56H70O15S4
• Molecular Weight: 1111.43 g/mol
• Exact Mass: 1110.36
• IUPAC Name: [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(/C=C2/C(=O)C3(CS(=O)(=O)OS(=O)(=O)CC45CCC(C(Cc6ccc(CC7C(=O)C8(CS(=O)(=O)O)CCC7C8(C)C)cc6)C4=O)C5(C)C)CCC2C3(C)C)cc1
• InChI: InChI=1S/C56H70O15S4/c1-49(2)41-17-21-53(49,29-72(61,62)63)45(57)37(41)25-33-9-13-35(14-10-33)27-39-43-19-23-55(47(39)59,51(43,5)6)31-74(67,68)71-75(69,70)32-56-24-20-44(52(56,7)8)40(48(56)60)28-36-15-11-34(12-16-36)26-38-42-18-22-54(46(38)58,50(42,3)4)30-73(64,65)66/h9-16,25,27,38,40-44H,17-24,26,28-32H2,1-8H3,(H,61,62,63)(H,64,65,66)/b37-25?,39-27+
• InChIKey: SOPZNLMGWIYMIC-UEKAQNKLSA-N
• XLogP: 7.94
• TPSA: 254.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.43
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

The IUPAC name of [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 25068702) is [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

What is the SMILES notation for [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

The canonical SMILES for [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(/C=C2/C(=O)C3(CS(=O)(=O)OS(=O)(=O)CC45CCC(C(Cc6ccc(CC7C(=O)C8(CS(=O)(=O)O)CCC7C8(C)C)cc6)C4=O)C5(C)C)CCC2C3(C)C)cc1.

What is the InChIKey of [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

The InChIKey is SOPZNLMGWIYMIC-UEKAQNKLSA-N. The full InChI is InChI=1S/C56H70O15S4/c1-49(2)41-17-21-53(49,29-72(61,62)63)45(57)37(41)25-33-9-13-35(14-10-33)27-39-43-19-23-55(47(39)59,51(43,5)6)31-74(67,68)71-75(69,70)32-56-24-20-44(52(56,7)8)40(48(56)60)28-36-15-11-34(12-16-36)26-38-42-18-22-54(46(38)58,50(42,3)4)30-73(64,65)66/h9-16,25,27,38,40-44H,17-24,26,28-32H2,1-8H3,(H,61,62,63)(H,64,65,66)/b37-25?,39-27+.

What are the key properties of [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

[3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 1111.43 g/mol, XLogP of 7.94, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 25068702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).