(3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol

C33H42O6SSi — CID 134969672

About (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol

(3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol (PubChem CID 134969672) has the molecular formula C33H42O6SSi and a molecular weight of 594.85 g/mol. Its IUPAC name is (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol.

Molecular Properties

• Compound Name: (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol
• PubChem CID: 134969672
• Molecular Formula: C33H42O6SSi
• Molecular Weight: 594.85 g/mol
• Exact Mass: 594.25
• IUPAC Name: (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol
• SMILES: CC1(C)OC2C(OCc3ccccc3)[C@](O)(CS)OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
• InChI: InChI=1S/C33H42O6SSi/c1-31(2,3)41(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-22-27-28-29(39-32(4,5)38-28)30(33(34,23-40)37-27)35-21-24-15-9-6-10-16-24/h6-20,27-30,34,40H,21-23H2,1-5H3/t27?,28-,29?,30?,33-/m0/s1
• InChIKey: MOSHLDQUCHCBCH-MXKREQDASA-N
• XLogP: 4.69
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.85
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol?

The IUPAC name of (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol (CID 134969672) is (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol.

What is the SMILES notation for (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol?

The canonical SMILES for (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol is CC1(C)OC2C(OCc3ccccc3)[C@](O)(CS)OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1.

What is the InChIKey of (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol?

The InChIKey is MOSHLDQUCHCBCH-MXKREQDASA-N. The full InChI is InChI=1S/C33H42O6SSi/c1-31(2,3)41(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-22-27-28-29(39-32(4,5)38-28)30(33(34,23-40)37-27)35-21-24-15-9-6-10-16-24/h6-20,27-30,34,40H,21-23H2,1-5H3/t27?,28-,29?,30?,33-/m0/s1.

What are the key properties of (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol?

(3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol has a molecular weight of 594.85 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-7-phenylmethoxy-6-(sulfanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol is sourced from PubChem (CID 134969672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).