1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione

C40H36N2O8 — CID 71235599

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 71235599) has the molecular formula C40H36N2O8 and a molecular weight of 672.73 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 71235599
• Molecular Formula: C40H36N2O8
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.25
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(Oc3cccc4ccccc34)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H36N2O8/c1-46-30-19-15-28(16-20-30)40(27-11-4-3-5-12-27,29-17-21-31(47-2)22-18-29)48-25-34-36(44)37(38(50-34)42-24-23-35(43)41-39(42)45)49-33-14-8-10-26-9-6-7-13-32(26)33/h3-24,34,36-38,44H,25H2,1-2H3,(H,41,43,45)/t34-,36+,37?,38-/m1/s1
• InChIKey: UTYVCDVVVVOARU-GUEFLFOISA-N
• XLogP: 5.42
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	5.42
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-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione (CID 71235599) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(Oc3cccc4ccccc34)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is UTYVCDVVVVOARU-GUEFLFOISA-N. The full InChI is InChI=1S/C40H36N2O8/c1-46-30-19-15-28(16-20-30)40(27-11-4-3-5-12-27,29-17-21-31(47-2)22-18-29)48-25-34-36(44)37(38(50-34)42-24-23-35(43)41-39(42)45)49-33-14-8-10-26-9-6-7-13-32(26)33/h3-24,34,36-38,44H,25H2,1-2H3,(H,41,43,45)/t34-,36+,37?,38-/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 672.73 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71235599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).