2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid

C38H46N2O9Si — CID 10794847

About 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid

2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid (PubChem CID 10794847) has the molecular formula C38H46N2O9Si and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
• PubChem CID: 10794847
• Molecular Formula: C38H46N2O9Si
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.30
• IUPAC Name: 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H46N2O9Si/c1-37(2,3)50(6,7)49-34-30(23-33(42)43)31(48-35(34)40-22-21-32(41)39-36(40)44)24-47-38(25-11-9-8-10-12-25,26-13-17-28(45-4)18-14-26)27-15-19-29(46-5)20-16-27/h8-22,30-31,34-35H,23-24H2,1-7H3,(H,42,43)(H,39,41,44)/t30-,31-,34-,35-/m1/s1
• InChIKey: KSDHOUPMWVGKLT-NJANNMLCSA-N
• XLogP: 5.94
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid (CID 10794847) is 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?

The InChIKey is KSDHOUPMWVGKLT-NJANNMLCSA-N. The full InChI is InChI=1S/C38H46N2O9Si/c1-37(2,3)50(6,7)49-34-30(23-33(42)43)31(48-35(34)40-22-21-32(41)39-36(40)44)24-47-38(25-11-9-8-10-12-25,26-13-17-28(45-4)18-14-26)27-15-19-29(46-5)20-16-27/h8-22,30-31,34-35H,23-24H2,1-7H3,(H,42,43)(H,39,41,44)/t30-,31-,34-,35-/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?

2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid has a molecular weight of 702.88 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 10794847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).