[(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate

C24H45F3O4SSi2 — CID 11071624

About [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate

[(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 11071624) has the molecular formula C24H45F3O4SSi2 and a molecular weight of 542.85 g/mol. Its IUPAC name is [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
• PubChem CID: 11071624
• Molecular Formula: C24H45F3O4SSi2
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.25
• IUPAC Name: [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
• SMILES: CC(C)[Si](O[C@@H]1CCC[C@@]2(C[Si](C)(C)C)CCC=C(OS(=O)(=O)C(F)(F)F)[C@@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C24H45F3O4SSi2/c1-17(2)34(18(3)4,19(5)6)31-21-13-11-15-23(16-33(7,8)9)14-10-12-20(22(21)23)30-32(28,29)24(25,26)27/h12,17-19,21-22H,10-11,13-16H2,1-9H3/t21-,22+,23-/m1/s1
• InChIKey: QOKGXIGKYCCVTH-XPWALMASSA-N
• XLogP: 8.22
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?

The IUPAC name of [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate (CID 11071624) is [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?

The canonical SMILES for [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate is CC(C)[Si](O[C@@H]1CCC[C@@]2(C[Si](C)(C)C)CCC=C(OS(=O)(=O)C(F)(F)F)[C@@H]12)(C(C)C)C(C)C.

What is the InChIKey of [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?

The InChIKey is QOKGXIGKYCCVTH-XPWALMASSA-N. The full InChI is InChI=1S/C24H45F3O4SSi2/c1-17(2)34(18(3)4,19(5)6)31-21-13-11-15-23(16-33(7,8)9)14-10-12-20(22(21)23)30-32(28,29)24(25,26)27/h12,17-19,21-22H,10-11,13-16H2,1-9H3/t21-,22+,23-/m1/s1.

What are the key properties of [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?

[(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 542.85 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,8R,8aR)-4a-(trimethylsilylmethyl)-8-tri(propan-2-yl)silyloxy-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11071624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).