(1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

C49H55FO6 — CID 123702885

About (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

(1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 123702885) has the molecular formula C49H55FO6 and a molecular weight of 758.97 g/mol. Its IUPAC name is (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

• Compound Name: (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
• PubChem CID: 123702885
• Molecular Formula: C49H55FO6
• Molecular Weight: 758.97 g/mol
• Exact Mass: 758.40
• IUPAC Name: (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H](C)[C@@]12CCc1ccc(O)cc12.Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)[C@H](C)[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C34H37FO3.C15H18O3/c1-20-7-12-30(35)27(16-20)25-11-8-22(17-26(25)28-6-5-14-33(28,3)4)19-38-24-10-9-23-13-15-34(29(23)18-24)21(2)31(34)32(36)37;1-3-18-14(17)13-9(2)15(13)7-6-10-4-5-11(16)8-12(10)15/h7-12,16-18,21,28,31H,5-6,13-15,19H2,1-4H3,(H,36,37);4-5,8-9,13,16H,3,6-7H2,1-2H3/t21-,28+,31-,34+;9-,13+,15+/m10/s1
• InChIKey: FRPUYFYYGOYNJZ-HHOKVUNYSA-N
• XLogP: 10.61
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.97
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

The IUPAC name of (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (CID 123702885) is (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.

What is the SMILES notation for (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

The canonical SMILES for (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1[C@H](C)[C@@]12CCc1ccc(O)cc12.Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)[C@H](C)[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1.

What is the InChIKey of (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

The InChIKey is FRPUYFYYGOYNJZ-HHOKVUNYSA-N. The full InChI is InChI=1S/C34H37FO3.C15H18O3/c1-20-7-12-30(35)27(16-20)25-11-8-22(17-26(25)28-6-5-14-33(28,3)4)19-38-24-10-9-23-13-15-34(29(23)18-24)21(2)31(34)32(36)37;1-3-18-14(17)13-9(2)15(13)7-6-10-4-5-11(16)8-12(10)15/h7-12,16-18,21,28,31H,5-6,13-15,19H2,1-4H3,(H,36,37);4-5,8-9,13,16H,3,6-7H2,1-2H3/t21-,28+,31-,34+;9-,13+,15+/m10/s1.

What are the key properties of (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

(1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 758.97 g/mol, XLogP of 10.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 123702885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).