(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'-carbaldehyde

C34H35FO3 — CID 88914940

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'-carbaldehyde

(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'-carbaldehyde (PubChem CID 88914940) has the molecular formula C34H35FO3 and a molecular weight of 510.65 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'-carbaldehyde.

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'-carbaldehyde
• PubChem CID: 88914940
• Molecular Formula: C34H35FO3
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.26
• 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'-carbaldehyde
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C=O)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C34H35FO3/c1-33(2)14-4-5-30(33)28-17-22(6-10-27(28)29-18-25(37-3)9-11-32(29)35)21-38-26-8-7-23-12-15-34(31(23)19-26)16-13-24(34)20-36/h5-11,17-20,24H,4,12-16,21H2,1-3H3/t24-,34+/m0/s1
• InChIKey: RLWYQNKHAQAELX-YUYWZBKDSA-N
• XLogP: 8.08
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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'-carbaldehyde?

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'-carbaldehyde (CID 88914940) 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'-carbaldehyde.

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'-carbaldehyde?

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'-carbaldehyde is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C=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'-carbaldehyde?

The InChIKey is RLWYQNKHAQAELX-YUYWZBKDSA-N. The full InChI is InChI=1S/C34H35FO3/c1-33(2)14-4-5-30(33)28-17-22(6-10-27(28)29-18-25(37-3)9-11-32(29)35)21-38-26-8-7-23-12-15-34(31(23)19-26)16-13-24(34)20-36/h5-11,17-20,24H,4,12-16,21H2,1-3H3/t24-,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'-carbaldehyde?

(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'-carbaldehyde has a molecular weight of 510.65 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 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'-carbaldehyde is sourced from PubChem (CID 88914940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).