2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid

C32H36O6 — CID 66725449

About 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid

2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid (PubChem CID 66725449) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
• PubChem CID: 66725449
• Molecular Formula: C32H36O6
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.25
• IUPAC Name: 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
• SMILES: Cc1cc(OC[C@@H](O)CO)cc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC(=O)O)c1C
• InChI: InChI=1S/C32H36O6/c1-19-11-26(38-18-24(34)16-33)12-20(2)31(19)27-6-4-5-22(21(27)3)17-37-25-7-8-28-23(13-25)15-32(9-10-32)29(28)14-30(35)36/h4-8,11-13,24,29,33-34H,9-10,14-18H2,1-3H3,(H,35,36)/t24-,29?/m0/s1
• InChIKey: ARXJBSXMEGERBK-CTLOQAHHSA-N
• XLogP: 5.48
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?

The IUPAC name of 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid (CID 66725449) is 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid is Cc1cc(OC[C@@H](O)CO)cc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC(=O)O)c1C.

What is the InChIKey of 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?

The InChIKey is ARXJBSXMEGERBK-CTLOQAHHSA-N. The full InChI is InChI=1S/C32H36O6/c1-19-11-26(38-18-24(34)16-33)12-20(2)31(19)27-6-4-5-22(21(27)3)17-37-25-7-8-28-23(13-25)15-32(9-10-32)29(28)14-30(35)36/h4-8,11-13,24,29,33-34H,9-10,14-18H2,1-3H3,(H,35,36)/t24-,29?/m0/s1.

What are the key properties of 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?

2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid has a molecular weight of 516.63 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid is sourced from PubChem (CID 66725449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).