[(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane

C28H39O5PS2Si — CID 102013009

About [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 102013009) has the molecular formula C28H39O5PS2Si and a molecular weight of 578.81 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-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)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
• PubChem CID: 102013009
• Molecular Formula: C28H39O5PS2Si
• Molecular Weight: 578.81 g/mol
• Exact Mass: 578.17
• IUPAC Name: [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-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](CP3(=O)SCCCS3)[C@H]2O1
• InChI: InChI=1S/C28H39O5PS2Si/c1-27(2,3)37(21-13-8-6-9-14-21,22-15-10-7-11-16-22)30-19-24-23(20-34(29)35-17-12-18-36-34)25-26(31-24)33-28(4,5)32-25/h6-11,13-16,23-26H,12,17-20H2,1-5H3/t23-,24-,25-,26-/m1/s1
• InChIKey: JSAYSIRHPIHRBC-VEYUFSJPSA-N
• XLogP: 6.12
• TPSA: 53.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.81
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-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)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane (CID 102013009) is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-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)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-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)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-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](CP3(=O)SCCCS3)[C@H]2O1.

What is the InChIKey of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane?

The InChIKey is JSAYSIRHPIHRBC-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H39O5PS2Si/c1-27(2,3)37(21-13-8-6-9-14-21,22-15-10-7-11-16-22)30-19-24-23(20-34(29)35-17-12-18-36-34)25-26(31-24)33-28(4,5)32-25/h6-11,13-16,23-26H,12,17-20H2,1-5H3/t23-,24-,25-,26-/m1/s1.

What are the key properties of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane?

[(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 578.81 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2λ5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 102013009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).