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

C41H42N2O9 — CID 10842484

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

3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate (PubChem CID 10842484) has the molecular formula C41H42N2O9 and a molecular weight of 706.79 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate.

Molecular Properties

• Compound Name: 3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate
• PubChem CID: 10842484
• Molecular Formula: C41H42N2O9
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.29
• IUPAC Name: 3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)CCCOC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H42N2O9/c1-28-26-43(39(46)42-37(28)44)36-25-40(47,23-10-24-50-38(45)29-11-6-4-7-12-29)35(52-36)27-51-41(30-13-8-5-9-14-30,31-15-19-33(48-2)20-16-31)32-17-21-34(49-3)22-18-32/h4-9,11-22,26,35-36,47H,10,23-25,27H2,1-3H3,(H,42,44,46)/t35-,36-,40+/m1/s1
• InChIKey: YYHCTIRXEGWTHZ-BNLRHUMVSA-N
• XLogP: 5.53
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate?

The IUPAC name of 3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate (CID 10842484) is 3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate.

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

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

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

The InChIKey is YYHCTIRXEGWTHZ-BNLRHUMVSA-N. The full InChI is InChI=1S/C41H42N2O9/c1-28-26-43(39(46)42-37(28)44)36-25-40(47,23-10-24-50-38(45)29-11-6-4-7-12-29)35(52-36)27-51-41(30-13-8-5-9-14-30,31-15-19-33(48-2)20-16-31)32-17-21-34(49-3)22-18-32/h4-9,11-22,26,35-36,47H,10,23-25,27H2,1-3H3,(H,42,44,46)/t35-,36-,40+/m1/s1.

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

3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate has a molecular weight of 706.79 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate is sourced from PubChem (CID 10842484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).