1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C36H40N2O8 — CID 54247718

About 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54247718) has the molecular formula C36H40N2O8 and a molecular weight of 628.72 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 54247718
• Molecular Formula: C36H40N2O8
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.28
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCCCC=CO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C36H40N2O8/c1-4-5-6-10-23-44-33-32(40)30(46-34(33)38-22-21-31(39)37-35(38)41)24-45-36(25-11-8-7-9-12-25,26-13-17-28(42-2)18-14-26)27-15-19-29(43-3)20-16-27/h7-23,30,32-34,40H,4-6,24H2,1-3H3,(H,37,39,41)/t30-,32-,33-,34-/m1/s1
• InChIKey: QUMDVAKKVIEHJW-DWNQJFHRSA-N
• XLogP: 4.91
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 54247718) is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCC=CO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

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

The InChIKey is QUMDVAKKVIEHJW-DWNQJFHRSA-N. The full InChI is InChI=1S/C36H40N2O8/c1-4-5-6-10-23-44-33-32(40)30(46-34(33)38-22-21-31(39)37-35(38)41)24-45-36(25-11-8-7-9-12-25,26-13-17-28(42-2)18-14-26)27-15-19-29(43-3)20-16-27/h7-23,30,32-34,40H,4-6,24H2,1-3H3,(H,37,39,41)/t30-,32-,33-,34-/m1/s1.

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

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 628.72 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54247718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).