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]-2-methylheptanoic acid

C36H67F3O7SSi2 — CID 18395496

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]-2-methylheptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCC(C)C(=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/C36H67F3O7SSi2/c1-14-15-19-26(2)24-28(45-48(10,11)34(4,5)6)22-23-30-29(21-18-16-17-20-27(3)33(40)41)31(44-47(42,43)36(37,38)39)25-32(30)46-49(12,13)35(7,8)9/h22-23,26-28,30,32H,14-21,24-25H2,1-13H3,(H,40,41)/b23-22+/t26-,27?,28-,30-,32-/m1/s1
InChIKeyAUQYVHPMSACWHA-XOOHALLQSA-N
MW757.16 g/mol
LogP11.35
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]-2-methylheptanoic 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]-2-methylheptanoic acid (PubChem CID 18395496) has the molecular formula C36H67F3O7SSi2 and a molecular weight of 757.16 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]-2-methylheptanoic 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]-2-methylheptanoic acid
PubChem CID18395496
Molecular FormulaC36H67F3O7SSi2
Molecular Weight757.16 g/mol
Exact Mass756.41
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]-2-methylheptanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCC(C)C(=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/C36H67F3O7SSi2/c1-14-15-19-26(2)24-28(45-48(10,11)34(4,5)6)22-23-30-29(21-18-16-17-20-27(3)33(40)41)31(44-47(42,43)36(37,38)39)25-32(30)46-49(12,13)35(7,8)9/h22-23,26-28,30,32H,14-21,24-25H2,1-13H3,(H,40,41)/b23-22+/t26-,27?,28-,30-,32-/m1/s1
InChIKeyAUQYVHPMSACWHA-XOOHALLQSA-N
XLogP11.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.16
LogP ≤ 511.35
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]-2-methylheptanoic 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]-2-methylheptanoic 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]-2-methylheptanoic acid (CID 18395496) 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]-2-methylheptanoic 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]-2-methylheptanoic 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]-2-methylheptanoic acid is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(CCCCCC(C)C(=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]-2-methylheptanoic acid?
The InChIKey is AUQYVHPMSACWHA-XOOHALLQSA-N. The full InChI is InChI=1S/C36H67F3O7SSi2/c1-14-15-19-26(2)24-28(45-48(10,11)34(4,5)6)22-23-30-29(21-18-16-17-20-27(3)33(40)41)31(44-47(42,43)36(37,38)39)25-32(30)46-49(12,13)35(7,8)9/h22-23,26-28,30,32H,14-21,24-25H2,1-13H3,(H,40,41)/b23-22+/t26-,27?,28-,30-,32-/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]-2-methylheptanoic 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]-2-methylheptanoic acid has a molecular weight of 757.16 g/mol, XLogP of 11.35, 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]-2-methylheptanoic acid is sourced from PubChem (CID 18395496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).