[(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C26H50O3Si — CID 10789174

About [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10789174) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10789174
• Molecular Formula: C26H50O3Si
• Molecular Weight: 438.77 g/mol
• Exact Mass: 438.35
• IUPAC Name: [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COCOC(C)(C)CCC[C@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C26H50O3Si/c1-20(13-11-17-25(5,6)28-19-27-8)21-15-16-22-23(14-12-18-26(21,22)7)29-30(9,10)24(2,3)4/h15,20,22-23H,11-14,16-19H2,1-10H3/t20-,22-,23-,26+/m0/s1
• InChIKey: OWLIYGYHWAPOIT-PETUGJSASA-N
• XLogP: 7.72
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.77
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 10789174) is [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is COCOC(C)(C)CCC[C@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is OWLIYGYHWAPOIT-PETUGJSASA-N. The full InChI is InChI=1S/C26H50O3Si/c1-20(13-11-17-25(5,6)28-19-27-8)21-15-16-22-23(14-12-18-26(21,22)7)29-30(9,10)24(2,3)4/h15,20,22-23H,11-14,16-19H2,1-10H3/t20-,22-,23-,26+/m0/s1.

What are the key properties of [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

[(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 438.77 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,7aS)-1-[(2S)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10789174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).