[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C31H38O4SSi — CID 135041956

About [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 135041956) has the molecular formula C31H38O4SSi and a molecular weight of 534.79 g/mol. Its IUPAC name is [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
• PubChem CID: 135041956
• Molecular Formula: C31H38O4SSi
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.23
• IUPAC Name: [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
• SMILES: CC1(C)O[C@@H]2C[C@@H](Sc3ccccc3)OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
• InChI: InChI=1S/C31H38O4SSi/c1-30(2,3)37(24-17-11-7-12-18-24,25-19-13-8-14-20-25)32-22-27-29-26(34-31(4,5)35-29)21-28(33-27)36-23-15-9-6-10-16-23/h6-20,26-29H,21-22H2,1-5H3/t26-,27?,28-,29-/m1/s1
• InChIKey: CMLPQWOSZSCZGS-VCUUIAPISA-N
• XLogP: 5.99
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?

The IUPAC name of [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 135041956) is [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@@H]2C[C@@H](Sc3ccccc3)OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1.

What is the InChIKey of [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?

The InChIKey is CMLPQWOSZSCZGS-VCUUIAPISA-N. The full InChI is InChI=1S/C31H38O4SSi/c1-30(2,3)37(24-17-11-7-12-18-24,25-19-13-8-14-20-25)32-22-27-29-26(34-31(4,5)35-29)21-28(33-27)36-23-15-9-6-10-16-23/h6-20,26-29H,21-22H2,1-5H3/t26-,27?,28-,29-/m1/s1.

What are the key properties of [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?

[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 534.79 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 135041956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).