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

C34H35FO3 — CID 58380260

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

(1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 58380260) has the molecular formula C34H35FO3 and a molecular weight of 510.65 g/mol. Its IUPAC name is (1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-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-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 58380260
• Molecular Formula: C34H35FO3
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.26
• IUPAC Name: (1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-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)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C34H35FO3/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/h5-11,17-19,29H,4,12-16,20H2,1-3H3,(H,36,37)/t29-,34-/m1/s1
• InChIKey: ZLNIHSKVORAWIG-ANHUGMMASA-N
• XLogP: 8.26
• 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	510.65
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-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-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (CID 58380260) is (1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-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-(5,5-dimethylcyclopenten-1-yl)-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-(5,5-dimethylcyclopenten-1-yl)-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)cc2C2=CCCC2(C)C)c1.

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

The InChIKey is ZLNIHSKVORAWIG-ANHUGMMASA-N. The full InChI is InChI=1S/C34H35FO3/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/h5-11,17-19,29H,4,12-16,20H2,1-3H3,(H,36,37)/t29-,34-/m1/s1.

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

(1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 510.65 g/mol, XLogP of 8.26, 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-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 58380260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).