[1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate

C39H74O6Si3 — CID 70490073

About [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate

[1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate (PubChem CID 70490073) has the molecular formula C39H74O6Si3 and a molecular weight of 723.27 g/mol. Its IUPAC name is [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate.

Molecular Properties

• Compound Name: [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate
• PubChem CID: 70490073
• Molecular Formula: C39H74O6Si3
• Molecular Weight: 723.27 g/mol
• Exact Mass: 722.48
• IUPAC Name: [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate
• SMILES: CCCCC(C)(C/C=C/[C@@H]1C(CC#CC(CCC(C)O)OC(C)=O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
• InChI: InChI=1S/C39H74O6Si3/c1-16-20-28-39(10,45-46(11,12)13)29-22-25-35-34(24-21-23-33(42-32(6)41)27-26-31(5)40)36(43-47(14,15)38(7,8)9)30-37(35)44-48(17-2,18-3)19-4/h22,25,31,33,35,37,40H,16-20,24,26-30H2,1-15H3/b25-22+/t31?,33?,35-,37-,39?/m1/s1
• InChIKey: QBYMLVMHWDPEPF-RNLFWXKPSA-N
• XLogP: 10.91
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.27
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate?

The IUPAC name of [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate (CID 70490073) is [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate.

What is the SMILES notation for [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate?

The canonical SMILES for [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate is CCCCC(C)(C/C=C/[C@@H]1C(CC#CC(CCC(C)O)OC(C)=O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C.

What is the InChIKey of [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate?

The InChIKey is QBYMLVMHWDPEPF-RNLFWXKPSA-N. The full InChI is InChI=1S/C39H74O6Si3/c1-16-20-28-39(10,45-46(11,12)13)29-22-25-35-34(24-21-23-33(42-32(6)41)27-26-31(5)40)36(43-47(14,15)38(7,8)9)30-37(35)44-48(17-2,18-3)19-4/h22,25,31,33,35,37,40H,16-20,24,26-30H2,1-15H3/b25-22+/t31?,33?,35-,37-,39?/m1/s1.

What are the key properties of [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate?

[1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate has a molecular weight of 723.27 g/mol, XLogP of 10.91, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate is sourced from PubChem (CID 70490073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).