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

C36H67F3O7SSi2 — CID 57151749

IUPACmethyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
SMILESCCCC[C@@H](C)C[C@@H](C=C[C@@H]1C(CCCCCCC(=O)OC)=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/c1-14-15-20-27(2)25-28(45-48(10,11)34(3,4)5)23-24-30-29(21-18-16-17-19-22-33(40)43-9)31(44-47(41,42)36(37,38)39)26-32(30)46-49(12,13)35(6,7)8/h23-24,27-28,30,32H,14-22,25-26H2,1-13H3/t27-,28-,30-,32-/m1/s1
InChIKeyAQIBAOQKMBIPRP-XDFGCPGZSA-N
MW757.16 g/mol
LogP11.19
Rot. Bonds20

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

methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate (PubChem CID 57151749) has the molecular formula C36H67F3O7SSi2 and a molecular weight of 757.16 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
PubChem CID57151749
Molecular FormulaC36H67F3O7SSi2
Molecular Weight757.16 g/mol
Exact Mass756.41
IUPAC Namemethyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
SMILESCCCC[C@@H](C)C[C@@H](C=C[C@@H]1C(CCCCCCC(=O)OC)=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/c1-14-15-20-27(2)25-28(45-48(10,11)34(3,4)5)23-24-30-29(21-18-16-17-19-22-33(40)43-9)31(44-47(41,42)36(37,38)39)26-32(30)46-49(12,13)35(6,7)8/h23-24,27-28,30,32H,14-22,25-26H2,1-13H3/t27-,28-,30-,32-/m1/s1
InChIKeyAQIBAOQKMBIPRP-XDFGCPGZSA-N
XLogP11.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.16
LogP ≤ 511.19
H-Bond Donors ≤ 50
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 methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate (CID 57151749) is methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate is CCCC[C@@H](C)C[C@@H](C=C[C@@H]1C(CCCCCCC(=O)OC)=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 methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
The InChIKey is AQIBAOQKMBIPRP-XDFGCPGZSA-N. The full InChI is InChI=1S/C36H67F3O7SSi2/c1-14-15-20-27(2)25-28(45-48(10,11)34(3,4)5)23-24-30-29(21-18-16-17-19-22-33(40)43-9)31(44-47(41,42)36(37,38)39)26-32(30)46-49(12,13)35(6,7)8/h23-24,27-28,30,32H,14-22,25-26H2,1-13H3/t27-,28-,30-,32-/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate?
methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate has a molecular weight of 757.16 g/mol, XLogP of 11.19, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 57151749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).