[3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid

C26H38O8S2 — CID 175917978

About [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid

[3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid (PubChem CID 175917978) has the molecular formula C26H38O8S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
• PubChem CID: 175917978
• Molecular Formula: C26H38O8S2
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.20
• IUPAC Name: [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)O)OC2Cc1ccc(CC2OC3(CS(=O)(=O)O)CCC2C3(C)C)cc1
• InChI: InChI=1S/C26H38O8S2/c1-23(2)19-9-11-25(23,15-35(27,28)29)33-21(19)13-17-5-7-18(8-6-17)14-22-20-10-12-26(34-22,24(20,3)4)16-36(30,31)32/h5-8,19-22H,9-16H2,1-4H3,(H,27,28,29)(H,30,31,32)
• InChIKey: JXDDJYDALNXDOR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid?

The IUPAC name of [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid (CID 175917978) is [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid.

What is the SMILES notation for [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid?

The canonical SMILES for [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)OC2Cc1ccc(CC2OC3(CS(=O)(=O)O)CCC2C3(C)C)cc1.

What is the InChIKey of [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid?

The InChIKey is JXDDJYDALNXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8S2/c1-23(2)19-9-11-25(23,15-35(27,28)29)33-21(19)13-17-5-7-18(8-6-17)14-22-20-10-12-26(34-22,24(20,3)4)16-36(30,31)32/h5-8,19-22H,9-16H2,1-4H3,(H,27,28,29)(H,30,31,32).

What are the key properties of [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid?

[3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid has a molecular weight of 542.72 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[7,7-dimethyl-1-(sulfomethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[2.2.1]heptan-1-yl]methanesulfonic acid is sourced from PubChem (CID 175917978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).