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

C23H45IO4Si2 — CID 11124630

About [(4aR,8R,8aR)-2,2-ditert-butyl-6-iodo-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-iodo-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11124630) has the molecular formula C23H45IO4Si2 and a molecular weight of 568.69 g/mol. Its IUPAC name is [(4aR,8R,8aR)-2,2-ditert-butyl-6-iodo-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-iodo-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 11124630
• Molecular Formula: C23H45IO4Si2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.19
• IUPAC Name: [(4aR,8R,8aR)-2,2-ditert-butyl-6-iodo-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(I)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/C23H45IO4Si2/c1-15(2)29(16(3)4,17(5)6)27-18-13-20(24)26-19-14-25-30(22(7,8)9,23(10,11)12)28-21(18)19/h13,15-19,21H,14H2,1-12H3/t18-,19-,21+/m1/s1
• InChIKey: SHTHZDRVQRPLRG-SBHAEUEKSA-N
• XLogP: 7.68
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-6-iodo-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-iodo-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (CID 11124630) is [(4aR,8R,8aR)-2,2-ditert-butyl-6-iodo-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-iodo-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-iodo-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(I)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-iodo-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is SHTHZDRVQRPLRG-SBHAEUEKSA-N. The full InChI is InChI=1S/C23H45IO4Si2/c1-15(2)29(16(3)4,17(5)6)27-18-13-20(24)26-19-14-25-30(22(7,8)9,23(10,11)12)28-21(18)19/h13,15-19,21H,14H2,1-12H3/t18-,19-,21+/m1/s1.

What are the key properties of [(4aR,8R,8aR)-2,2-ditert-butyl-6-iodo-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-iodo-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 568.69 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,8R,8aR)-2,2-ditert-butyl-6-iodo-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 11124630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).