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

C35H37FO4 — CID 149284977

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

(1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid (PubChem CID 149284977) has the molecular formula C35H37FO4 and a molecular weight of 540.68 g/mol. Its IUPAC name is (1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 149284977
• Molecular Formula: C35H37FO4
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.27
• IUPAC Name: (1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)[C@@H](C(=O)O)C3(C)C)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C35H37FO4/c1-33(2)15-6-7-28(33)26-17-21(8-12-25(26)27-18-23(39-5)11-13-30(27)36)20-40-24-10-9-22-14-16-35(29(22)19-24)31(32(37)38)34(35,3)4/h7-13,17-19,31H,6,14-16,20H2,1-5H3,(H,37,38)/t31-,35+/m0/s1
• InChIKey: XTRVDWSWZWIOHU-MFACQUFMSA-N
• XLogP: 8.21
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid (CID 149284977) is (1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid.

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

The canonical SMILES for (1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)[C@@H](C(=O)O)C3(C)C)cc2C2=CCCC2(C)C)c1.

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

The InChIKey is XTRVDWSWZWIOHU-MFACQUFMSA-N. The full InChI is InChI=1S/C35H37FO4/c1-33(2)15-6-7-28(33)26-17-21(8-12-25(26)27-18-23(39-5)11-13-30(27)36)20-40-24-10-9-22-14-16-35(29(22)19-24)31(32(37)38)34(35,3)4/h7-13,17-19,31H,6,14-16,20H2,1-5H3,(H,37,38)/t31-,35+/m0/s1.

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

(1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid has a molecular weight of 540.68 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 149284977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).