(1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C30H32O4 — CID 58380144

About (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58380144) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58380144
• Molecular Formula: C30H32O4
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.23
• IUPAC Name: (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• SMILES: CCCCOc1cc(COc2ccc3c(c2)[C@]2(CC3)C[C@H]2C(=O)O)ccc1-c1cccc(C)c1
• InChI: InChI=1S/C30H32O4/c1-3-4-14-33-28-16-21(8-11-25(28)23-7-5-6-20(2)15-23)19-34-24-10-9-22-12-13-30(26(22)17-24)18-27(30)29(31)32/h5-11,15-17,27H,3-4,12-14,18-19H2,1-2H3,(H,31,32)/t27-,30-/m0/s1
• InChIKey: LTZPHYKQSPZBHS-FIBWVYCGSA-N
• XLogP: 6.71
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 58380144) is (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is CCCCOc1cc(COc2ccc3c(c2)[C@]2(CC3)C[C@H]2C(=O)O)ccc1-c1cccc(C)c1.

What is the InChIKey of (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is LTZPHYKQSPZBHS-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H32O4/c1-3-4-14-33-28-16-21(8-11-25(28)23-7-5-6-20(2)15-23)19-34-24-10-9-22-12-13-30(26(22)17-24)18-27(30)29(31)32/h5-11,15-17,27H,3-4,12-14,18-19H2,1-2H3,(H,31,32)/t27-,30-/m0/s1.

What are the key properties of (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

(1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 456.58 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58380144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).