(3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol

C23H40O4Si — CID 101154486

About (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol

(3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol (PubChem CID 101154486) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol.

Molecular Properties

• Compound Name: (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol
• PubChem CID: 101154486
• Molecular Formula: C23H40O4Si
• Molecular Weight: 408.66 g/mol
• Exact Mass: 408.27
• IUPAC Name: (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol
• SMILES: C#C[C@@](O)(CCCC=C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=C
• InChI: InChI=1S/C23H40O4Si/c1-11-14-15-16-23(24,13-3)17-19(27-28(9,10)21(4,5)6)20-18(12-2)25-22(7,8)26-20/h3,11-12,18-20,24H,1-2,14-17H2,4-10H3/t18-,19+,20-,23-/m1/s1
• InChIKey: SFMDASIIYOPJJG-VLVHOKLOSA-N
• XLogP: 5.19
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol?

The IUPAC name of (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol (CID 101154486) is (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol.

What is the SMILES notation for (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol?

The canonical SMILES for (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol is C#C[C@@](O)(CCCC=C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=C.

What is the InChIKey of (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol?

The InChIKey is SFMDASIIYOPJJG-VLVHOKLOSA-N. The full InChI is InChI=1S/C23H40O4Si/c1-11-14-15-16-23(24,13-3)17-19(27-28(9,10)21(4,5)6)20-18(12-2)25-22(7,8)26-20/h3,11-12,18-20,24H,1-2,14-17H2,4-10H3/t18-,19+,20-,23-/m1/s1.

What are the key properties of (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol?

(3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol has a molecular weight of 408.66 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol is sourced from PubChem (CID 101154486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).