6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol

C28H56O3Si — CID 21462545

About 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol

6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol (PubChem CID 21462545) has the molecular formula C28H56O3Si and a molecular weight of 468.84 g/mol. Its IUPAC name is 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol.

Molecular Properties

• Compound Name: 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol
• PubChem CID: 21462545
• Molecular Formula: C28H56O3Si
• Molecular Weight: 468.84 g/mol
• Exact Mass: 468.40
• IUPAC Name: 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol
• SMILES: CCC(O)(CC)CCCOCC(C)(C)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC21C
• InChI: InChI=1S/C28H56O3Si/c1-11-28(29,12-2)19-14-20-30-21-26(6,7)24-17-16-22-23(15-13-18-27(22,24)8)31-32(9,10)25(3,4)5/h22-24,29H,11-21H2,1-10H3
• InChIKey: LVONFAJYAFCJDR-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.84
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol?

The IUPAC name of 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol (CID 21462545) is 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol.

What is the SMILES notation for 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol?

The canonical SMILES for 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol is CCC(O)(CC)CCCOCC(C)(C)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC21C.

What is the InChIKey of 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol?

The InChIKey is LVONFAJYAFCJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3Si/c1-11-28(29,12-2)19-14-20-30-21-26(6,7)24-17-16-22-23(15-13-18-27(22,24)8)31-32(9,10)25(3,4)5/h22-24,29H,11-21H2,1-10H3.

What are the key properties of 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol?

6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol has a molecular weight of 468.84 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylpropoxy]-3-ethylhexan-3-ol is sourced from PubChem (CID 21462545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).