4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid

C26H46O5Si — CID 68572099

About 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid

4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid (PubChem CID 68572099) has the molecular formula C26H46O5Si and a molecular weight of 466.74 g/mol. Its IUPAC name is 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid
• PubChem CID: 68572099
• Molecular Formula: C26H46O5Si
• Molecular Weight: 466.74 g/mol
• Exact Mass: 466.31
• IUPAC Name: 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid
• SMILES: CCOC(=O)C(CCC1(C2CCC3C(O[Si](C)(C)C(C)(C)C)CCCC32C)CC1)C(=O)O
• InChI: InChI=1S/C26H46O5Si/c1-8-30-23(29)18(22(27)28)13-15-26(16-17-26)21-12-11-19-20(10-9-14-25(19,21)5)31-32(6,7)24(2,3)4/h18-21H,8-17H2,1-7H3,(H,27,28)
• InChIKey: YROVLOYHUYKWPF-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.74
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid (CID 68572099) is 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid.

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

The canonical SMILES for 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CCC1(C2CCC3C(O[Si](C)(C)C(C)(C)C)CCCC32C)CC1)C(=O)O.

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

The InChIKey is YROVLOYHUYKWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O5Si/c1-8-30-23(29)18(22(27)28)13-15-26(16-17-26)21-12-11-19-20(10-9-14-25(19,21)5)31-32(6,7)24(2,3)4/h18-21H,8-17H2,1-7H3,(H,27,28).

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

4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid has a molecular weight of 466.74 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 68572099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).