2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione

C37H35N3O9 — CID 16723352

About 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione

2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione (PubChem CID 16723352) has the molecular formula C37H35N3O9 and a molecular weight of 665.70 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione
• PubChem CID: 16723352
• Molecular Formula: C37H35N3O9
• Molecular Weight: 665.70 g/mol
• Exact Mass: 665.24
• IUPAC Name: 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ncc(=O)n(C(=O)c4ccccc4OC)c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H35N3O9/c1-45-27-17-13-25(14-18-27)37(24-9-5-4-6-10-24,26-15-19-28(46-2)20-16-26)48-23-32-30(41)21-34(49-32)40-36(44)39(33(42)22-38-40)35(43)29-11-7-8-12-31(29)47-3/h4-20,22,30,32,34,41H,21,23H2,1-3H3/t30-,32+,34+/m0/s1
• InChIKey: OGWQNWKXZCVKLU-DEIXXNFJSA-N
• XLogP: 3.78
• TPSA: 140.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.70
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione (CID 16723352) is 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ncc(=O)n(C(=O)c4ccccc4OC)c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione?

The InChIKey is OGWQNWKXZCVKLU-DEIXXNFJSA-N. The full InChI is InChI=1S/C37H35N3O9/c1-45-27-17-13-25(14-18-27)37(24-9-5-4-6-10-24,26-15-19-28(46-2)20-16-26)48-23-32-30(41)21-34(49-32)40-36(44)39(33(42)22-38-40)35(43)29-11-7-8-12-31(29)47-3/h4-20,22,30,32,34,41H,21,23H2,1-3H3/t30-,32+,34+/m0/s1.

What are the key properties of 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione?

2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione has a molecular weight of 665.70 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(2-methoxybenzoyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 16723352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).