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

C35H37FO3 — CID 58379817

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

methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate (PubChem CID 58379817) has the molecular formula C35H37FO3 and a molecular weight of 524.68 g/mol. Its IUPAC name is methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
• PubChem CID: 58379817
• Molecular Formula: C35H37FO3
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.27
• IUPAC Name: methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c(C4=CCCC4(C)C)c3)cc12
• InChI: InChI=1S/C35H37FO3/c1-22-7-12-32(36)28(18-22)26-11-8-23(19-27(26)29-6-5-15-34(29,2)3)21-39-25-10-9-24-13-16-35(31(24)20-25)17-14-30(35)33(37)38-4/h6-12,18-20,30H,5,13-17,21H2,1-4H3/t30-,35+/m0/s1
• InChIKey: OKWHSLYLKSMTAU-LWQYYNMXSA-N
• XLogP: 8.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate (CID 58379817) is methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate.

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

The canonical SMILES for methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate is COC(=O)[C@@H]1CC[C@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c(C4=CCCC4(C)C)c3)cc12.

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

The InChIKey is OKWHSLYLKSMTAU-LWQYYNMXSA-N. The full InChI is InChI=1S/C35H37FO3/c1-22-7-12-32(36)28(18-22)26-11-8-23(19-27(26)29-6-5-15-34(29,2)3)21-39-25-10-9-24-13-16-35(31(24)20-25)17-14-30(35)33(37)38-4/h6-12,18-20,30H,5,13-17,21H2,1-4H3/t30-,35+/m0/s1.

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

methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate has a molecular weight of 524.68 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate is sourced from PubChem (CID 58379817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).