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

C22H39FO3Si — CID 174105746

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

(E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid (PubChem CID 174105746) has the molecular formula C22H39FO3Si and a molecular weight of 398.64 g/mol. Its IUPAC name is (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid.

Molecular Properties

• Compound Name: (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid
• PubChem CID: 174105746
• Molecular Formula: C22H39FO3Si
• Molecular Weight: 398.64 g/mol
• Exact Mass: 398.27
• IUPAC Name: (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid
• SMILES: CC(C(F)/C=C/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/C22H39FO3Si/c1-15(18(23)12-13-20(24)25)16-10-11-17-19(9-8-14-22(16,17)5)26-27(6,7)21(2,3)4/h12-13,15-19H,8-11,14H2,1-7H3,(H,24,25)/b13-12+/t15?,16-,17+,18?,19+,22-/m1/s1
• InChIKey: AFZQLCMBEZDZFE-LNTNLUEGSA-N
• XLogP: 6.21
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid (CID 174105746) is (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid.

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

The canonical SMILES for (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid is CC(C(F)/C=C/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 (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid?

The InChIKey is AFZQLCMBEZDZFE-LNTNLUEGSA-N. The full InChI is InChI=1S/C22H39FO3Si/c1-15(18(23)12-13-20(24)25)16-10-11-17-19(9-8-14-22(16,17)5)26-27(6,7)21(2,3)4/h12-13,15-19H,8-11,14H2,1-7H3,(H,24,25)/b13-12+/t15?,16-,17+,18?,19+,22-/m1/s1.

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

(E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid has a molecular weight of 398.64 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoic acid is sourced from PubChem (CID 174105746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).