7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid

C35H65F3O7SSi2 — CID 18395458

IUPAC7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H65F3O7SSi2/c1-13-14-19-26(2)24-27(44-47(9,10)33(3,4)5)22-23-29-28(20-17-15-16-18-21-32(39)40)30(43-46(41,42)35(36,37)38)25-31(29)45-48(11,12)34(6,7)8/h22-23,26-27,29,31H,13-21,24-25H2,1-12H3,(H,39,40)/b23-22+/t26-,27-,29-,31-/m1/s1
InChIKeyOZKHKPSJWUCOKL-YWEMPJKZSA-N
MW743.13 g/mol
LogP11.11
Rot. Bonds20

About 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid (PubChem CID 18395458) has the molecular formula C35H65F3O7SSi2 and a molecular weight of 743.13 g/mol. Its IUPAC name is 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
PubChem CID18395458
Molecular FormulaC35H65F3O7SSi2
Molecular Weight743.13 g/mol
Exact Mass742.39
IUPAC Name7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H65F3O7SSi2/c1-13-14-19-26(2)24-27(44-47(9,10)33(3,4)5)22-23-29-28(20-17-15-16-18-21-32(39)40)30(43-46(41,42)35(36,37)38)25-31(29)45-48(11,12)34(6,7)8/h22-23,26-27,29,31H,13-21,24-25H2,1-12H3,(H,39,40)/b23-22+/t26-,27-,29-,31-/m1/s1
InChIKeyOZKHKPSJWUCOKL-YWEMPJKZSA-N
XLogP11.11
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.13
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid (CID 18395458) is 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The InChIKey is OZKHKPSJWUCOKL-YWEMPJKZSA-N. The full InChI is InChI=1S/C35H65F3O7SSi2/c1-13-14-19-26(2)24-27(44-47(9,10)33(3,4)5)22-23-29-28(20-17-15-16-18-21-32(39)40)30(43-46(41,42)35(36,37)38)25-31(29)45-48(11,12)34(6,7)8/h22-23,26-27,29,31H,13-21,24-25H2,1-12H3,(H,39,40)/b23-22+/t26-,27-,29-,31-/m1/s1.
What are the key properties of 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid has a molecular weight of 743.13 g/mol, XLogP of 11.11, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 18395458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).