(2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid

C37H47FO6 — CID 129143354

About (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid

(2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid (PubChem CID 129143354) has the molecular formula C37H47FO6 and a molecular weight of 606.78 g/mol. Its IUPAC name is (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid
• PubChem CID: 129143354
• Molecular Formula: C37H47FO6
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.34
• IUPAC Name: (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid
• SMILES: C[C@@H](CCCOc1cc(CC2CC3(CC(C4CCC(C)(C(O)O)CC4)=CO3)C2)cc(C2CC2)c1-c1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C37H47FO6/c1-23(34(39)40)4-3-15-43-32-18-24(17-31(27-5-6-27)33(32)28-7-9-30(38)10-8-28)16-25-19-37(20-25)21-29(22-44-37)26-11-13-36(2,14-12-26)35(41)42/h7-10,17-18,22-23,25-27,35,41-42H,3-6,11-16,19-21H2,1-2H3,(H,39,40)/t23-,25?,26?,36?,37?/m0/s1
• InChIKey: SBSCUTIDBSSPKQ-JNWNFQHZSA-N
• XLogP: 7.75
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid?

The IUPAC name of (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid (CID 129143354) is (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid.

What is the SMILES notation for (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid?

The canonical SMILES for (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid is C[C@@H](CCCOc1cc(CC2CC3(CC(C4CCC(C)(C(O)O)CC4)=CO3)C2)cc(C2CC2)c1-c1ccc(F)cc1)C(=O)O.

What is the InChIKey of (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid?

The InChIKey is SBSCUTIDBSSPKQ-JNWNFQHZSA-N. The full InChI is InChI=1S/C37H47FO6/c1-23(34(39)40)4-3-15-43-32-18-24(17-31(27-5-6-27)33(32)28-7-9-30(38)10-8-28)16-25-19-37(20-25)21-29(22-44-37)26-11-13-36(2,14-12-26)35(41)42/h7-10,17-18,22-23,25-27,35,41-42H,3-6,11-16,19-21H2,1-2H3,(H,39,40)/t23-,25?,26?,36?,37?/m0/s1.

What are the key properties of (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid?

(2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid has a molecular weight of 606.78 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid is sourced from PubChem (CID 129143354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).