3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid

C20H37FO3Si — CID 174105612

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

3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid (PubChem CID 174105612) has the molecular formula C20H37FO3Si and a molecular weight of 372.60 g/mol. Its IUPAC name is 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid
• PubChem CID: 174105612
• Molecular Formula: C20H37FO3Si
• Molecular Weight: 372.60 g/mol
• Exact Mass: 372.25
• IUPAC Name: 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid
• SMILES: CC(C(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C20H37FO3Si/c1-13(17(21)18(22)23)14-10-11-15-16(9-8-12-20(14,15)5)24-25(6,7)19(2,3)4/h13-17H,8-12H2,1-7H3,(H,22,23)/t13?,14-,15+,16+,17?,20-/m1/s1
• InChIKey: VGINYYWJPCELPD-FHKOXPHYSA-N
• XLogP: 5.65
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid (CID 174105612) is 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid.

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

The canonical SMILES for 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid is CC(C(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

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

The InChIKey is VGINYYWJPCELPD-FHKOXPHYSA-N. The full InChI is InChI=1S/C20H37FO3Si/c1-13(17(21)18(22)23)14-10-11-15-16(9-8-12-20(14,15)5)24-25(6,7)19(2,3)4/h13-17H,8-12H2,1-7H3,(H,22,23)/t13?,14-,15+,16+,17?,20-/m1/s1.

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

3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid has a molecular weight of 372.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid is sourced from PubChem (CID 174105612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).