(1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde

C33H37FO4 — CID 88914926

About (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde

(1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde (PubChem CID 88914926) has the molecular formula C33H37FO4 and a molecular weight of 516.65 g/mol. Its IUPAC name is (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde.

Molecular Properties

• Compound Name: (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
• PubChem CID: 88914926
• Molecular Formula: C33H37FO4
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.27
• IUPAC Name: (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]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)cc2[C@H](OC)C(C)(C)C)c1
• InChI: InChI=1S/C33H37FO4/c1-32(2,3)31(37-5)28-16-21(6-10-26(28)27-17-24(36-4)9-11-30(27)34)20-38-25-8-7-22-12-14-33(29(22)18-25)15-13-23(33)19-35/h6-11,16-19,23,31H,12-15,20H2,1-5H3/t23-,31+,33-/m1/s1
• InChIKey: UYZWOPMMJUYDFI-NIKWTTNOSA-N
• XLogP: 7.61
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde (CID 88914926) is (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde.

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

The canonical SMILES for (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]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)cc2[C@H](OC)C(C)(C)C)c1.

What is the InChIKey of (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde?

The InChIKey is UYZWOPMMJUYDFI-NIKWTTNOSA-N. The full InChI is InChI=1S/C33H37FO4/c1-32(2,3)31(37-5)28-16-21(6-10-26(28)27-17-24(36-4)9-11-30(27)34)20-38-25-8-7-22-12-14-33(29(22)18-25)15-13-23(33)19-35/h6-11,16-19,23,31H,12-15,20H2,1-5H3/t23-,31+,33-/m1/s1.

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

(1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde has a molecular weight of 516.65 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde is sourced from PubChem (CID 88914926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).