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

C25H34O7SSi — CID 87408960

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

[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (PubChem CID 87408960) has the molecular formula C25H34O7SSi and a molecular weight of 506.69 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
• PubChem CID: 87408960
• Molecular Formula: C25H34O7SSi
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.18
• IUPAC Name: [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
• SMILES: CC1(C)O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OS(C)(=O)=O)[C@H]2O1
• InChI: InChI=1S/C25H34O7SSi/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21(32-33(6,26)27)22-23(29-20)31-25(4,5)30-22/h7-16,20-23H,17H2,1-6H3/t20-,21+,22-,23-/m1/s1
• InChIKey: YJQLZUBHVPLZFK-KAOXLYBCSA-N
• XLogP: 2.78
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?

The IUPAC name of [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (CID 87408960) is [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.

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

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

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

The InChIKey is YJQLZUBHVPLZFK-KAOXLYBCSA-N. The full InChI is InChI=1S/C25H34O7SSi/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21(32-33(6,26)27)22-23(29-20)31-25(4,5)30-22/h7-16,20-23H,17H2,1-6H3/t20-,21+,22-,23-/m1/s1.

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

[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate has a molecular weight of 506.69 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate is sourced from PubChem (CID 87408960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).