[(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate

C26H36O6SSi — CID 138976508

About [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate

[(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate (PubChem CID 138976508) has the molecular formula C26H36O6SSi and a molecular weight of 504.72 g/mol. Its IUPAC name is [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
• PubChem CID: 138976508
• Molecular Formula: C26H36O6SSi
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.20
• IUPAC Name: [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
• SMILES: CC1(C)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OS(C)(=O)=O)[C@@H]2O1
• InChI: InChI=1S/C26H36O6SSi/c1-25(2,3)34(20-13-9-7-10-14-20,21-15-11-8-12-16-21)29-18-19-17-22(32-33(6,27)28)24-23(19)30-26(4,5)31-24/h7-16,19,22-24H,17-18H2,1-6H3/t19-,22-,23+,24-/m0/s1
• InChIKey: GISBOMRPNNLPDI-LSUHJGNXSA-N
• XLogP: 3.45
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?

The IUPAC name of [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate (CID 138976508) is [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate.

What is the SMILES notation for [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?

The canonical SMILES for [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate is CC1(C)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OS(C)(=O)=O)[C@@H]2O1.

What is the InChIKey of [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?

The InChIKey is GISBOMRPNNLPDI-LSUHJGNXSA-N. The full InChI is InChI=1S/C26H36O6SSi/c1-25(2,3)34(20-13-9-7-10-14-20,21-15-11-8-12-16-21)29-18-19-17-22(32-33(6,27)28)24-23(19)30-26(4,5)31-24/h7-16,19,22-24H,17-18H2,1-6H3/t19-,22-,23+,24-/m0/s1.

What are the key properties of [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?

[(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate has a molecular weight of 504.72 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate is sourced from PubChem (CID 138976508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).