2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid

C39H34Cl2N2O10 — CID 102304763

About 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid

2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid (PubChem CID 102304763) has the molecular formula C39H34Cl2N2O10 and a molecular weight of 761.61 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid
• PubChem CID: 102304763
• Molecular Formula: C39H34Cl2N2O10
• Molecular Weight: 761.61 g/mol
• Exact Mass: 760.16
• IUPAC Name: 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H34Cl2N2O10/c1-22-20-43(38(48)42-35(22)44)34-19-32(53-37(47)29-18-31(41)30(40)17-28(29)36(45)46)33(52-34)21-51-39(23-7-5-4-6-8-23,24-9-13-26(49-2)14-10-24)25-11-15-27(50-3)16-12-25/h4-18,20,32-34H,19,21H2,1-3H3,(H,45,46)(H,42,44,48)/t32-,33+,34+/m0/s1
• InChIKey: LDFVHTHWNLILMS-LBFZIJHGSA-N
• XLogP: 6.39
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.61
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid (CID 102304763) is 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid.

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

The canonical SMILES for 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is LDFVHTHWNLILMS-LBFZIJHGSA-N. The full InChI is InChI=1S/C39H34Cl2N2O10/c1-22-20-43(38(48)42-35(22)44)34-19-32(53-37(47)29-18-31(41)30(40)17-28(29)36(45)46)33(52-34)21-51-39(23-7-5-4-6-8-23,24-9-13-26(49-2)14-10-24)25-11-15-27(50-3)16-12-25/h4-18,20,32-34H,19,21H2,1-3H3,(H,45,46)(H,42,44,48)/t32-,33+,34+/m0/s1.

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

2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid has a molecular weight of 761.61 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid is sourced from PubChem (CID 102304763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).