[(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C29H56O3Si — CID 53474440

About [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 53474440) has the molecular formula C29H56O3Si and a molecular weight of 480.85 g/mol. Its IUPAC name is [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 53474440
• Molecular Formula: C29H56O3Si
• Molecular Weight: 480.85 g/mol
• Exact Mass: 480.40
• IUPAC Name: [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C[C@H](CCCC(C)(C)OC1CCCCO1)[C@@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C29H56O3Si/c1-22(14-12-19-28(5,6)31-26-16-10-11-21-30-26)23-17-18-24-25(15-13-20-29(23,24)7)32-33(8,9)27(2,3)4/h22-26H,10-21H2,1-9H3/t22-,23+,24+,25+,26?,29-/m1/s1
• InChIKey: IQGXDDSREAGDDE-CADNRFPESA-N
• XLogP: 8.72
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.85
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 53474440) is [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is C[C@H](CCCC(C)(C)OC1CCCCO1)[C@@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is IQGXDDSREAGDDE-CADNRFPESA-N. The full InChI is InChI=1S/C29H56O3Si/c1-22(14-12-19-28(5,6)31-26-16-10-11-21-30-26)23-17-18-24-25(15-13-20-29(23,24)7)32-33(8,9)27(2,3)4/h22-26H,10-21H2,1-9H3/t22-,23+,24+,25+,26?,29-/m1/s1.

What are the key properties of [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

[(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 480.85 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 53474440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).