2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid

C34H34N2O8 — CID 174071307

About 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid

2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid (PubChem CID 174071307) has the molecular formula C34H34N2O8 and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid
• PubChem CID: 174071307
• Molecular Formula: C34H34N2O8
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid
• SMILES: COc1ccc(C(OC[C@@]2(C)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C=C2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H34N2O8/c1-22-20-36(32(40)35-31(22)39)29-18-26(19-30(37)38)33(2,44-29)21-43-34(23-8-6-5-7-9-23,24-10-14-27(41-3)15-11-24)25-12-16-28(42-4)17-13-25/h5-18,20,29H,19,21H2,1-4H3,(H,37,38)(H,35,39,40)/t29-,33-/m1/s1
• InChIKey: GENWIRKLRUQODF-CYTLCNBWSA-N
• XLogP: 4.56
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid?

The IUPAC name of 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid (CID 174071307) is 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid?

The canonical SMILES for 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid is COc1ccc(C(OC[C@@]2(C)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C=C2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid?

The InChIKey is GENWIRKLRUQODF-CYTLCNBWSA-N. The full InChI is InChI=1S/C34H34N2O8/c1-22-20-36(32(40)35-31(22)39)29-18-26(19-30(37)38)33(2,44-29)21-43-34(23-8-6-5-7-9-23,24-10-14-27(41-3)15-11-24)25-12-16-28(42-4)17-13-25/h5-18,20,29H,19,21H2,1-4H3,(H,37,38)(H,35,39,40)/t29-,33-/m1/s1.

What are the key properties of 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid?

2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid has a molecular weight of 598.65 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid is sourced from PubChem (CID 174071307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).