1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid

C35H54N4O13Si2 — CID 167633669

About 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid

1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 167633669) has the molecular formula C35H54N4O13Si2 and a molecular weight of 795.00 g/mol. Its IUPAC name is 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 167633669
• Molecular Formula: C35H54N4O13Si2
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.32
• IUPAC Name: 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: CC(=O)[C@@]12COC([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@H]2O[Si](C)(C)C(C)(C)C.Cc1cn([C@@H]2O[C@@]3(C(=O)O)COC2[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N2O6Si.C17H26N2O7Si/c1-10-8-20(16(23)19-14(10)22)15-12-13(26-27(6,7)17(3,4)5)18(25-15,9-24-12)11(2)21;1-9-7-19(15(23)18-12(9)20)13-10-11(26-27(5,6)16(2,3)4)17(25-13,8-24-10)14(21)22/h8,12-13,15H,9H2,1-7H3,(H,19,22,23);7,10-11,13H,8H2,1-6H3,(H,21,22)(H,18,20,23)/t12?,13-,15-,18-;10?,11-,13-,17+/m11/s1
• InChIKey: ODYFZCYMDHBDAN-AVJSSCTPSA-N
• XLogP: 2.48
• TPSA: 219.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid (CID 167633669) is 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid is CC(=O)[C@@]12COC([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@H]2O[Si](C)(C)C(C)(C)C.Cc1cn([C@@H]2O[C@@]3(C(=O)O)COC2[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is ODYFZCYMDHBDAN-AVJSSCTPSA-N. The full InChI is InChI=1S/C18H28N2O6Si.C17H26N2O7Si/c1-10-8-20(16(23)19-14(10)22)15-12-13(26-27(6,7)17(3,4)5)18(25-15,9-24-12)11(2)21;1-9-7-19(15(23)18-12(9)20)13-10-11(26-27(5,6)16(2,3)4)17(25-13,8-24-10)14(21)22/h8,12-13,15H,9H2,1-7H3,(H,19,22,23);7,10-11,13H,8H2,1-6H3,(H,21,22)(H,18,20,23)/t12?,13-,15-,18-;10?,11-,13-,17+/m11/s1.

What are the key properties of 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid?

1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 795.00 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 167633669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).