3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C30H50O5S — CID 160966730

About 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 160966730) has the molecular formula C30H50O5S and a molecular weight of 522.79 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 160966730
• Molecular Formula: C30H50O5S
• Molecular Weight: 522.79 g/mol
• Exact Mass: 522.34
• IUPAC Name: 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC3(C)CCCC3)C(C2)C1C.CC1C2CC(CC3CCCOS3(=O)=O)C(C2)C1C
• InChI: InChI=1S/C16H26O2.C14H24O3S/c1-10-11(2)13-8-12(10)9-14(13)15(17)18-16(3)6-4-5-7-16;1-9-10(2)14-8-11(9)6-12(14)7-13-4-3-5-17-18(13,15)16/h10-14H,4-9H2,1-3H3;9-14H,3-8H2,1-2H3
• InChIKey: SXSJPJMXVLFICC-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.79
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 160966730) is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3(C)CCCC3)C(C2)C1C.CC1C2CC(CC3CCCOS3(=O)=O)C(C2)C1C.

What is the InChIKey of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is SXSJPJMXVLFICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C14H24O3S/c1-10-11(2)13-8-12(10)9-14(13)15(17)18-16(3)6-4-5-7-16;1-9-10(2)14-8-11(9)6-12(14)7-13-4-3-5-17-18(13,15)16/h10-14H,4-9H2,1-3H3;9-14H,3-8H2,1-2H3.

What are the key properties of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 522.79 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 160966730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).