1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C32H32N2O8 — CID 167109193

About 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 167109193) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 167109193
• Molecular Formula: C32H32N2O8
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]23COC(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H32N2O8/c1-20-17-34(30(37)33-28(20)36)29-26-27(35)31(42-29,18-40-26)19-41-32(21-7-5-4-6-8-21,22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-17,26-27,29,35H,18-19H2,1-3H3,(H,33,36,37)/t26?,27?,29?,31-/m1/s1
• InChIKey: LRHODMQLNIWFSL-FWSDYDLDSA-N
• XLogP: 2.90
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 167109193) is 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@@]23COC(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is LRHODMQLNIWFSL-FWSDYDLDSA-N. The full InChI is InChI=1S/C32H32N2O8/c1-20-17-34(30(37)33-28(20)36)29-26-27(35)31(42-29,18-40-26)19-41-32(21-7-5-4-6-8-21,22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-17,26-27,29,35H,18-19H2,1-3H3,(H,33,36,37)/t26?,27?,29?,31-/m1/s1.

What are the key properties of 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 572.61 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 167109193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).