4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

C35H36N2O10 — CID 11114924

IUPAC4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)/t28-,29+,30+/m0/s1
InChIKeyZGIVSINMMBIEBQ-FRXPANAUSA-N
MW644.68 g/mol
LogP3.94
Rot. Bonds13

About 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 11114924) has the molecular formula C35H36N2O10 and a molecular weight of 644.68 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
PubChem CID11114924
Molecular FormulaC35H36N2O10
Molecular Weight644.68 g/mol
Exact Mass644.24
IUPAC Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)/t28-,29+,30+/m0/s1
InChIKeyZGIVSINMMBIEBQ-FRXPANAUSA-N
XLogP3.94
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.68
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 11114924) is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is ZGIVSINMMBIEBQ-FRXPANAUSA-N. The full InChI is InChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)/t28-,29+,30+/m0/s1.
What are the key properties of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 644.68 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 11114924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).