1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen

C67H96N2O10Si — CID 161496548

About 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen

1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen (PubChem CID 161496548) has the molecular formula C67H96N2O10Si and a molecular weight of 1117.60 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen
• PubChem CID: 161496548
• Molecular Formula: C67H96N2O10Si
• Molecular Weight: 1117.60 g/mol
• Exact Mass: 1116.68
• IUPAC Name: 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(C(=O)n2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(O)[C@@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc(C)c1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C67H52N2O10Si.22H2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-46-76-58-48-52(47-50(2)51(58)3)63(72)69-60(70)44-45-68(65(69)73)64-62(79-80(9,10)66(4,5)6)61(71)59(78-64)49-77-67(53-34-31-30-32-35-53,54-36-40-56(74-7)41-37-54)55-38-42-57(75-8)43-39-55;;;;;;;;;;;;;;;;;;;;;;/h1,30-32,34-45,47-48,59,61-62,64,71H,49H2,2-10H3;22*1H/t59-,61?,62+,64-;;;;;;;;;;;;;;;;;;;;;;/m1....................../s1
• InChIKey: WGGZXASJHKTIDT-ZNNUTLCKSA-N
• XLogP: 12.41
• TPSA: 136.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.60
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen?

The IUPAC name of 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen (CID 161496548) is 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen.

What is the SMILES notation for 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen?

The canonical SMILES for 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(C(=O)n2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(O)[C@@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc(C)c1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen?

The InChIKey is WGGZXASJHKTIDT-ZNNUTLCKSA-N. The full InChI is InChI=1S/C67H52N2O10Si.22H2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-46-76-58-48-52(47-50(2)51(58)3)63(72)69-60(70)44-45-68(65(69)73)64-62(79-80(9,10)66(4,5)6)61(71)59(78-64)49-77-67(53-34-31-30-32-35-53,54-36-40-56(74-7)41-37-54)55-38-42-57(75-8)43-39-55;;;;;;;;;;;;;;;;;;;;;;/h1,30-32,34-45,47-48,59,61-62,64,71H,49H2,2-10H3;22*1H/t59-,61?,62+,64-;;;;;;;;;;;;;;;;;;;;;;/m1....................../s1.

What are the key properties of 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen?

1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen has a molecular weight of 1117.60 g/mol, XLogP of 12.41, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen is sourced from PubChem (CID 161496548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).