[(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane

C29H50O4SSi2 — CID 102212916

About [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane

[(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (PubChem CID 102212916) has the molecular formula C29H50O4SSi2 and a molecular weight of 550.95 g/mol. Its IUPAC name is [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 102212916
• Molecular Formula: C29H50O4SSi2
• Molecular Weight: 550.95 g/mol
• Exact Mass: 550.30
• IUPAC Name: [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](O[C@@H]1C=C(Sc2ccccc2)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C29H50O4SSi2/c1-20(2)35(21(3)4,22(5)6)32-24-18-26(34-23-16-14-13-15-17-23)31-25-19-30-36(28(7,8)9,29(10,11)12)33-27(24)25/h13-18,20-22,24-25,27H,19H2,1-12H3/t24-,25-,27+/m1/s1
• InChIKey: NUMHFBCSLRINTR-SLQPCKNISA-N
• XLogP: 9.04
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.95
LogP ≤ 5	9.04
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 [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (CID 102212916) is [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H]1C=C(Sc2ccccc2)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C.

What is the InChIKey of [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is NUMHFBCSLRINTR-SLQPCKNISA-N. The full InChI is InChI=1S/C29H50O4SSi2/c1-20(2)35(21(3)4,22(5)6)32-24-18-26(34-23-16-14-13-15-17-23)31-25-19-30-36(28(7,8)9,29(10,11)12)33-27(24)25/h13-18,20-22,24-25,27H,19H2,1-12H3/t24-,25-,27+/m1/s1.

What are the key properties of [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

[(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 550.95 g/mol, XLogP of 9.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,8R,8aR)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 102212916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).