[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate

C49H60O8Si — CID 10865690

About [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate

[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate (PubChem CID 10865690) has the molecular formula C49H60O8Si and a molecular weight of 805.10 g/mol. Its IUPAC name is [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate.

Molecular Properties

• Compound Name: [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate
• PubChem CID: 10865690
• Molecular Formula: C49H60O8Si
• Molecular Weight: 805.10 g/mol
• Exact Mass: 804.41
• IUPAC Name: [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate
• SMILES: C=CCC(=O)O[C@H](C#C[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C49H60O8Si/c1-8-21-44(50)55-42(31-30-37(2)57-58(6,7)49(3,4)5)46-48(54-35-41-28-19-12-20-29-41)47(53-34-40-26-17-11-18-27-40)45(52-33-39-24-15-10-16-25-39)43(56-46)36-51-32-38-22-13-9-14-23-38/h8-20,22-29,37,42-43,45-48H,1,21,32-36H2,2-7H3/t37-,42-,43-,45-,46+,47+,48+/m1/s1
• InChIKey: VPUSTYHFWNNIOR-GAOUSXADSA-N
• XLogP: 9.63
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.10
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate?

The IUPAC name of [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate (CID 10865690) is [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate.

What is the SMILES notation for [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate?

The canonical SMILES for [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate is C=CCC(=O)O[C@H](C#C[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate?

The InChIKey is VPUSTYHFWNNIOR-GAOUSXADSA-N. The full InChI is InChI=1S/C49H60O8Si/c1-8-21-44(50)55-42(31-30-37(2)57-58(6,7)49(3,4)5)46-48(54-35-41-28-19-12-20-29-41)47(53-34-40-26-17-11-18-27-40)45(52-33-39-24-15-10-16-25-39)43(56-46)36-51-32-38-22-13-9-14-23-38/h8-20,22-29,37,42-43,45-48H,1,21,32-36H2,2-7H3/t37-,42-,43-,45-,46+,47+,48+/m1/s1.

What are the key properties of [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate?

[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate has a molecular weight of 805.10 g/mol, XLogP of 9.63, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-2-ynyl] but-3-enoate is sourced from PubChem (CID 10865690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).