[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate

C25H48O9Si — CID 11071407

About [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate

[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate (PubChem CID 11071407) has the molecular formula C25H48O9Si and a molecular weight of 520.74 g/mol. Its IUPAC name is [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate.

Molecular Properties

• Compound Name: [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate
• PubChem CID: 11071407
• Molecular Formula: C25H48O9Si
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.31
• IUPAC Name: [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate
• SMILES: CCCCCCCC(=O)CC(=O)OCC(=O)[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC
• InChI: InChI=1S/C25H48O9Si/c1-9-10-11-12-13-14-20(26)15-23(28)31-16-21(27)24(33-19-30-6)22(32-18-29-5)17-34-35(7,8)25(2,3)4/h22,24H,9-19H2,1-8H3/t22-,24-/m1/s1
• InChIKey: YCAWFDCZTYCATN-ISKFKSNPSA-N
• XLogP: 4.42
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate?

The IUPAC name of [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate (CID 11071407) is [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate.

What is the SMILES notation for [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate?

The canonical SMILES for [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate is CCCCCCCC(=O)CC(=O)OCC(=O)[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC.

What is the InChIKey of [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate?

The InChIKey is YCAWFDCZTYCATN-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H48O9Si/c1-9-10-11-12-13-14-20(26)15-23(28)31-16-21(27)24(33-19-30-6)22(32-18-29-5)17-34-35(7,8)25(2,3)4/h22,24H,9-19H2,1-8H3/t22-,24-/m1/s1.

What are the key properties of [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate?

[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate has a molecular weight of 520.74 g/mol, XLogP of 4.42, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate is sourced from PubChem (CID 11071407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).