(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid

C34H37FO3 — CID 58380050

About (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid

(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 58380050) has the molecular formula C34H37FO3 and a molecular weight of 512.67 g/mol. Its IUPAC name is (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 58380050
• Molecular Formula: C34H37FO3
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.27
• IUPAC Name: (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
• SMILES: Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C34H37FO3/c1-21-6-11-31(35)27(17-21)25-10-7-22(18-26(25)28-5-4-14-33(28,2)3)20-38-24-9-8-23-12-15-34(30(23)19-24)16-13-29(34)32(36)37/h6-11,17-19,28-29H,4-5,12-16,20H2,1-3H3,(H,36,37)/t28-,29+,34+/m0/s1
• InChIKey: CWXISHXQJYQZBB-BHZGVWCHSA-N
• XLogP: 8.35
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?

The IUPAC name of (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (CID 58380050) is (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.

What is the SMILES notation for (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?

The canonical SMILES for (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1.

What is the InChIKey of (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?

The InChIKey is CWXISHXQJYQZBB-BHZGVWCHSA-N. The full InChI is InChI=1S/C34H37FO3/c1-21-6-11-31(35)27(17-21)25-10-7-22(18-26(25)28-5-4-14-33(28,2)3)20-38-24-9-8-23-12-15-34(30(23)19-24)16-13-29(34)32(36)37/h6-11,17-19,28-29H,4-5,12-16,20H2,1-3H3,(H,36,37)/t28-,29+,34+/m0/s1.

What are the key properties of (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?

(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 512.67 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 58380050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).