(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C20H33IO5S — CID 158272056

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 158272056) has the molecular formula C20H33IO5S and a molecular weight of 512.45 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

• Compound Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
• PubChem CID: 158272056
• Molecular Formula: C20H33IO5S
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.11
• IUPAC Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
• SMILES: CC1(C)C2CCC1(CI)C(O)C2.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2
• InChI: InChI=1S/C10H17IO.C10H16O4S/c1-9(2)7-3-4-10(9,6-11)8(12)5-7;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-8,12H,3-6H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: GJDURLWRUVWMSG-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?

The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 158272056) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?

The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(CI)C(O)C2.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.

What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?

The InChIKey is GJDURLWRUVWMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO.C10H16O4S/c1-9(2)7-3-4-10(9,6-11)8(12)5-7;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-8,12H,3-6H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14).

What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 512.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 158272056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).