3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid

C38H43N3O11 — CID 101090182

About 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid

3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid (PubChem CID 101090182) has the molecular formula C38H43N3O11 and a molecular weight of 717.77 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 101090182
• Molecular Formula: C38H43N3O11
• Molecular Weight: 717.77 g/mol
• Exact Mass: 717.29
• IUPAC Name: 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OCCN(C)C)[C@@H]2OC(=O)CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H43N3O11/c1-24-22-41(37(46)39-35(24)45)36-34(49-20-19-40(2)3)33(52-32(44)21-31(42)43)30(51-36)23-50-38(25-9-7-6-8-10-25,26-11-15-28(47-4)16-12-26)27-13-17-29(48-5)18-14-27/h6-18,22,30,33-34,36H,19-21,23H2,1-5H3,(H,42,43)(H,39,45,46)/t30-,33-,34-,36-/m1/s1
• InChIKey: JGQFEJDJDOBZDF-UTBREEANSA-N
• XLogP: 3.10
• TPSA: 167.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid (CID 101090182) is 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OCCN(C)C)[C@@H]2OC(=O)CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is JGQFEJDJDOBZDF-UTBREEANSA-N. The full InChI is InChI=1S/C38H43N3O11/c1-24-22-41(37(46)39-35(24)45)36-34(49-20-19-40(2)3)33(52-32(44)21-31(42)43)30(51-36)23-50-38(25-9-7-6-8-10-25,26-11-15-28(47-4)16-12-26)27-13-17-29(48-5)18-14-27/h6-18,22,30,33-34,36H,19-21,23H2,1-5H3,(H,42,43)(H,39,45,46)/t30-,33-,34-,36-/m1/s1.

What are the key properties of 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid?

3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 717.77 g/mol, XLogP of 3.10, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 101090182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).