[(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate

C38H36N2O9 — CID 91190591

About [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate

[(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate (PubChem CID 91190591) has the molecular formula C38H36N2O9 and a molecular weight of 664.71 g/mol. Its IUPAC name is [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
• PubChem CID: 91190591
• Molecular Formula: C38H36N2O9
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.24
• IUPAC Name: [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
• SMILES: COc1ccc(C(O[C@@H]2COC(n3cc(C)c(=O)[nH]c3=O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H36N2O9/c1-24-22-40(37(44)39-34(24)42)35-33(48-36(43)25-10-6-4-7-11-25)32(41)31(23-47-35)49-38(26-12-8-5-9-13-26,27-14-18-29(45-2)19-15-27)28-16-20-30(46-3)21-17-28/h4-22,31-33,35,41H,23H2,1-3H3,(H,39,42,44)/t31-,32-,33-,35?/m1/s1
• InChIKey: DTBPTYIMDQNRSP-JMCJKJMWSA-N
• XLogP: 4.35
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	4.35
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 [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?

The IUPAC name of [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate (CID 91190591) is [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?

The canonical SMILES for [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate is COc1ccc(C(O[C@@H]2COC(n3cc(C)c(=O)[nH]c3=O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?

The InChIKey is DTBPTYIMDQNRSP-JMCJKJMWSA-N. The full InChI is InChI=1S/C38H36N2O9/c1-24-22-40(37(44)39-34(24)42)35-33(48-36(43)25-10-6-4-7-11-25)32(41)31(23-47-35)49-38(26-12-8-5-9-13-26,27-14-18-29(45-2)19-15-27)28-16-20-30(46-3)21-17-28/h4-22,31-33,35,41H,23H2,1-3H3,(H,39,42,44)/t31-,32-,33-,35?/m1/s1.

What are the key properties of [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?

[(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate has a molecular weight of 664.71 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate is sourced from PubChem (CID 91190591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).