[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate

C35H52O8Si — CID 70658574

About [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate

[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate (PubChem CID 70658574) has the molecular formula C35H52O8Si and a molecular weight of 628.88 g/mol. Its IUPAC name is [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
• PubChem CID: 70658574
• Molecular Formula: C35H52O8Si
• Molecular Weight: 628.88 g/mol
• Exact Mass: 628.34
• IUPAC Name: [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
• SMILES: CCCCOC[C@@]1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](OC(C)=O)C(OC(C)=O)C1OCCCC
• InChI: InChI=1S/C35H52O8Si/c1-8-10-23-38-26-35(32(39-24-11-9-2)31(41-27(3)36)33(43-35)42-28(4)37)22-25-40-44(34(5,6)7,29-18-14-12-15-19-29)30-20-16-13-17-21-30/h12-21,31-33H,8-11,22-26H2,1-7H3/t31?,32?,33-,35-/m1/s1
• InChIKey: DHFOHKZQVVJODX-JEMXCSDLSA-N
• XLogP: 5.55
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.88
LogP ≤ 5	5.55
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate (CID 70658574) is [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate is CCCCOC[C@@]1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](OC(C)=O)C(OC(C)=O)C1OCCCC.

What is the InChIKey of [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?

The InChIKey is DHFOHKZQVVJODX-JEMXCSDLSA-N. The full InChI is InChI=1S/C35H52O8Si/c1-8-10-23-38-26-35(32(39-24-11-9-2)31(41-27(3)36)33(43-35)42-28(4)37)22-25-40-44(34(5,6)7,29-18-14-12-15-19-29)30-20-16-13-17-21-30/h12-21,31-33H,8-11,22-26H2,1-7H3/t31?,32?,33-,35-/m1/s1.

What are the key properties of [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?

[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate has a molecular weight of 628.88 g/mol, XLogP of 5.55, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 70658574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).