[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate

C38H38N2O10 — CID 102303551

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate (PubChem CID 102303551) has the molecular formula C38H38N2O10 and a molecular weight of 682.73 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate
• PubChem CID: 102303551
• Molecular Formula: C38H38N2O10
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.25
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)NC(=O)[C@@](C)(O)[C@H]3O)C[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H38N2O10/c1-37(45)34(42)39-36(44)40(35(37)43)32-22-30(50-33(41)24-10-6-4-7-11-24)31(49-32)23-48-38(25-12-8-5-9-13-25,26-14-18-28(46-2)19-15-26)27-16-20-29(47-3)21-17-27/h4-21,30-32,35,43,45H,22-23H2,1-3H3,(H,39,42,44)/t30-,31+,32+,35+,37+/m0/s1
• InChIKey: IYFVKRFEZPMPRZ-KBNXXOHMSA-N
• XLogP: 3.97
• TPSA: 153.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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 [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate (CID 102303551) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate is COc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)NC(=O)[C@@](C)(O)[C@H]3O)C[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate?

The InChIKey is IYFVKRFEZPMPRZ-KBNXXOHMSA-N. The full InChI is InChI=1S/C38H38N2O10/c1-37(45)34(42)39-36(44)40(35(37)43)32-22-30(50-33(41)24-10-6-4-7-11-24)31(49-32)23-48-38(25-12-8-5-9-13-25,26-14-18-28(46-2)19-15-26)27-16-20-29(47-3)21-17-27/h4-21,30-32,35,43,45H,22-23H2,1-3H3,(H,39,42,44)/t30-,31+,32+,35+,37+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate has a molecular weight of 682.73 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[(5S,6R)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 102303551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).