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

C54H74N2O12 — CID 170709496

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

4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 170709496) has the molecular formula C54H74N2O12 and a molecular weight of 943.19 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 170709496
• Molecular Formula: C54H74N2O12
• Molecular Weight: 943.19 g/mol
• Exact Mass: 942.52
• IUPAC Name: 4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCOCCOC1C(OC(=O)CCC(=O)O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C54H74N2O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37-64-38-39-65-50-46(67-52(56-36-35-47(57)55-53(56)61)51(50)68-49(60)34-33-48(58)59)40-66-54(41-23-20-19-21-24-41,42-25-29-44(62-2)30-26-42)43-27-31-45(63-3)32-28-43/h19-21,23-32,35-36,46,50-52H,4-18,22,33-34,37-40H2,1-3H3,(H,58,59)(H,55,57,61)/t46-,50?,51?,52-/m1/s1
• InChIKey: OVNPPURRNGVDOT-QSLWRKGDSA-N
• XLogP: 9.90
• TPSA: 173.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.19
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 170709496) is 4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid.

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

The canonical SMILES for 4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCOCCOC1C(OC(=O)CCC(=O)O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

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

The InChIKey is OVNPPURRNGVDOT-QSLWRKGDSA-N. The full InChI is InChI=1S/C54H74N2O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37-64-38-39-65-50-46(67-52(56-36-35-47(57)55-53(56)61)51(50)68-49(60)34-33-48(58)59)40-66-54(41-23-20-19-21-24-41,42-25-29-44(62-2)30-26-42)43-27-31-45(63-3)32-28-43/h19-21,23-32,35-36,46,50-52H,4-18,22,33-34,37-40H2,1-3H3,(H,58,59)(H,55,57,61)/t46-,50?,51?,52-/m1/s1.

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

4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 943.19 g/mol, XLogP of 9.90, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 170709496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).