dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate

C23H42O8Si — CID 54672631

About dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate

dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate (PubChem CID 54672631) has the molecular formula C23H42O8Si and a molecular weight of 474.67 g/mol. Its IUPAC name is dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate
• PubChem CID: 54672631
• Molecular Formula: C23H42O8Si
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.26
• IUPAC Name: dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate
• SMILES: CCCCC[C@H]1OC(C(=O)OC)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC
• InChI: InChI=1S/C23H42O8Si/c1-11-12-13-14-16-23(5,29-15-26-6)19(31-32(9,10)22(2,3)4)17(20(24)27-7)18(30-16)21(25)28-8/h16,19H,11-15H2,1-10H3/t16-,19-,23+/m1/s1
• InChIKey: TZOLXEFYAXVHCH-HFXUHXBXSA-N
• XLogP: 4.34
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?

The IUPAC name of dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate (CID 54672631) is dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate.

What is the SMILES notation for dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?

The canonical SMILES for dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate is CCCCC[C@H]1OC(C(=O)OC)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC.

What is the InChIKey of dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?

The InChIKey is TZOLXEFYAXVHCH-HFXUHXBXSA-N. The full InChI is InChI=1S/C23H42O8Si/c1-11-12-13-14-16-23(5,29-15-26-6)19(31-32(9,10)22(2,3)4)17(20(24)27-7)18(30-16)21(25)28-8/h16,19H,11-15H2,1-10H3/t16-,19-,23+/m1/s1.

What are the key properties of dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?

dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate has a molecular weight of 474.67 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate is sourced from PubChem (CID 54672631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).