2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid

C36H68O6Si3 — CID 18598743

IUPAC2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC#CCOC(C)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C36H68O6Si3/c1-15-19-25-36(9,42-43(10,11)12)26-22-24-31-30(23-20-21-27-39-29(5)34(37)38)32(40-44(13,14)35(6,7)8)28-33(31)41-45(16-2,17-3)18-4/h22,24,29,31,33H,15-19,23,25-28H2,1-14H3,(H,37,38)/b24-22+/t29?,31-,33-,36?/m0/s1
InChIKeyUXFDNJCKHHGHQT-GSVUXYFPSA-N
MW681.19 g/mol
LogP10.30
Rot. Bonds19

About 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid

2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid (PubChem CID 18598743) has the molecular formula C36H68O6Si3 and a molecular weight of 681.19 g/mol. Its IUPAC name is 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid
PubChem CID18598743
Molecular FormulaC36H68O6Si3
Molecular Weight681.19 g/mol
Exact Mass680.43
IUPAC Name2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC#CCOC(C)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C36H68O6Si3/c1-15-19-25-36(9,42-43(10,11)12)26-22-24-31-30(23-20-21-27-39-29(5)34(37)38)32(40-44(13,14)35(6,7)8)28-33(31)41-45(16-2,17-3)18-4/h22,24,29,31,33H,15-19,23,25-28H2,1-14H3,(H,37,38)/b24-22+/t29?,31-,33-,36?/m0/s1
InChIKeyUXFDNJCKHHGHQT-GSVUXYFPSA-N
XLogP10.30
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid?
The IUPAC name of 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid (CID 18598743) is 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid?
The canonical SMILES for 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid is CCCCC(C)(C/C=C/[C@H]1C(CC#CCOC(C)C(=O)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 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid?
The InChIKey is UXFDNJCKHHGHQT-GSVUXYFPSA-N. The full InChI is InChI=1S/C36H68O6Si3/c1-15-19-25-36(9,42-43(10,11)12)26-22-24-31-30(23-20-21-27-39-29(5)34(37)38)32(40-44(13,14)35(6,7)8)28-33(31)41-45(16-2,17-3)18-4/h22,24,29,31,33H,15-19,23,25-28H2,1-14H3,(H,37,38)/b24-22+/t29?,31-,33-,36?/m0/s1.
What are the key properties of 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid?
2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid has a molecular weight of 681.19 g/mol, XLogP of 10.30, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]but-2-ynoxy]propanoic acid is sourced from PubChem (CID 18598743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).