6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid

C35H65F3O7S2Si2 — CID 86754854

IUPAC6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCC(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/C35H65F3O7S2Si2/c1-14-15-18-25(2)23-27(44-48(10,11)33(4,5)6)20-21-28-29(45-49(12,13)34(7,8)9)24-30(43-47(41,42)35(36,37)38)31(28)46-22-17-16-19-26(3)32(39)40/h20-21,25-29H,14-19,22-24H2,1-13H3,(H,39,40)/b21-20+/t25-,26?,27-,28+,29-/m1/s1
InChIKeyLIKVVDKJBIZKFY-QWWAYMDMSA-N
MW775.20 g/mol
LogP11.26
Rot. Bonds20

About 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid

6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid (PubChem CID 86754854) has the molecular formula C35H65F3O7S2Si2 and a molecular weight of 775.20 g/mol. Its IUPAC name is 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid
PubChem CID86754854
Molecular FormulaC35H65F3O7S2Si2
Molecular Weight775.20 g/mol
Exact Mass774.37
IUPAC Name6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCC(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/C35H65F3O7S2Si2/c1-14-15-18-25(2)23-27(44-48(10,11)33(4,5)6)20-21-28-29(45-49(12,13)34(7,8)9)24-30(43-47(41,42)35(36,37)38)31(28)46-22-17-16-19-26(3)32(39)40/h20-21,25-29H,14-19,22-24H2,1-13H3,(H,39,40)/b21-20+/t25-,26?,27-,28+,29-/m1/s1
InChIKeyLIKVVDKJBIZKFY-QWWAYMDMSA-N
XLogP11.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.20
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid (CID 86754854) is 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCC(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 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid?
The InChIKey is LIKVVDKJBIZKFY-QWWAYMDMSA-N. The full InChI is InChI=1S/C35H65F3O7S2Si2/c1-14-15-18-25(2)23-27(44-48(10,11)33(4,5)6)20-21-28-29(45-49(12,13)34(7,8)9)24-30(43-47(41,42)35(36,37)38)31(28)46-22-17-16-19-26(3)32(39)40/h20-21,25-29H,14-19,22-24H2,1-13H3,(H,39,40)/b21-20+/t25-,26?,27-,28+,29-/m1/s1.
What are the key properties of 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid?
6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid has a molecular weight of 775.20 g/mol, XLogP of 11.26, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-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]sulfanyl-2-methylhexanoic acid is sourced from PubChem (CID 86754854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).