[(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane

C28H38O4S2Si — CID 11409997

About [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 11409997) has the molecular formula C28H38O4S2Si and a molecular weight of 530.83 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
• PubChem CID: 11409997
• Molecular Formula: C28H38O4S2Si
• Molecular Weight: 530.83 g/mol
• Exact Mass: 530.20
• IUPAC Name: [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
• SMILES: CC1(C)O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](C3SCCCS3)[C@H]2O1
• InChI: InChI=1S/C28H38O4S2Si/c1-27(2,3)35(20-13-8-6-9-14-20,21-15-10-7-11-16-21)29-19-22-23(26-33-17-12-18-34-26)24-25(30-22)32-28(4,5)31-24/h6-11,13-16,22-26H,12,17-19H2,1-5H3/t22-,23-,24-,25-/m1/s1
• InChIKey: VWAPWEAWZDDFNC-ZGFBMJKBSA-N
• XLogP: 5.25
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.83
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane?

The IUPAC name of [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane (CID 11409997) is [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane.

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

The canonical SMILES for [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](C3SCCCS3)[C@H]2O1.

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

The InChIKey is VWAPWEAWZDDFNC-ZGFBMJKBSA-N. The full InChI is InChI=1S/C28H38O4S2Si/c1-27(2,3)35(20-13-8-6-9-14-20,21-15-10-7-11-16-21)29-19-22-23(26-33-17-12-18-34-26)24-25(30-22)32-28(4,5)31-24/h6-11,13-16,22-26H,12,17-19H2,1-5H3/t22-,23-,24-,25-/m1/s1.

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

[(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 530.83 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6R,6aR)-6-(1,3-dithian-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 11409997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).