(4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol

C28H47O6PSi — CID 58750452

About (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol

(4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol (PubChem CID 58750452) has the molecular formula C28H47O6PSi and a molecular weight of 538.74 g/mol. Its IUPAC name is (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol.

Molecular Properties

• Compound Name: (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
• PubChem CID: 58750452
• Molecular Formula: C28H47O6PSi
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.29
• IUPAC Name: (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
• SMILES: COc1ccc(CPOCC[C@@H]2OC(C)(C)O[C@@H]2C(O)C#C[C@@H](C)C(C)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C28H47O6PSi/c1-20(21(2)34-36(9,10)27(3,4)5)11-16-24(29)26-25(32-28(6,7)33-26)17-18-31-35-19-22-12-14-23(30-8)15-13-22/h12-15,20-21,24-26,29,35H,17-19H2,1-10H3/t20-,21?,24?,25+,26-/m1/s1
• InChIKey: MOXVHRZMUVMJSD-STIBMJTPSA-N
• XLogP: 6.13
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?

The IUPAC name of (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol (CID 58750452) is (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol.

What is the SMILES notation for (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?

The canonical SMILES for (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol is COc1ccc(CPOCC[C@@H]2OC(C)(C)O[C@@H]2C(O)C#C[C@@H](C)C(C)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?

The InChIKey is MOXVHRZMUVMJSD-STIBMJTPSA-N. The full InChI is InChI=1S/C28H47O6PSi/c1-20(21(2)34-36(9,10)27(3,4)5)11-16-24(29)26-25(32-28(6,7)33-26)17-18-31-35-19-22-12-14-23(30-8)15-13-22/h12-15,20-21,24-26,29,35H,17-19H2,1-10H3/t20-,21?,24?,25+,26-/m1/s1.

What are the key properties of (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol?

(4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol has a molecular weight of 538.74 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol is sourced from PubChem (CID 58750452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).