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

C34H35FO4 — CID 67359903

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

(1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 67359903) has the molecular formula C34H35FO4 and a molecular weight of 526.65 g/mol. Its IUPAC name is (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 67359903
• Molecular Formula: C34H35FO4
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.25
• IUPAC Name: (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C34H35FO4/c1-33(2)14-4-5-28(33)26-17-21(6-10-25(26)27-18-23(38-3)9-11-31(27)35)20-39-24-8-7-22-12-15-34(30(22)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+/m0/s1
• InChIKey: GACANMOEVWBAEQ-ZBWWXOROSA-N
• XLogP: 7.96
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (CID 67359903) is (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.

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

The canonical SMILES for (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is COc1ccc(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'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?

The InChIKey is GACANMOEVWBAEQ-ZBWWXOROSA-N. The full InChI is InChI=1S/C34H35FO4/c1-33(2)14-4-5-28(33)26-17-21(6-10-25(26)27-18-23(38-3)9-11-31(27)35)20-39-24-8-7-22-12-15-34(30(22)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+/m0/s1.

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

(1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 526.65 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 67359903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).