[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate

C41H70O6SSi2 — CID 22883791

IUPAC[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(=O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H70O6SSi2/c1-14-15-22-31(2)29-33(46-49(10,11)40(3,4)5)26-27-34-35(47-50(12,13)41(6,7)8)30-36(45-39(43)32-23-18-16-19-24-32)38(34)48-28-21-17-20-25-37(42)44-9/h16,18-19,23-24,26-27,31,33-35H,14-15,17,20-22,25,28-30H2,1-13H3/b27-26+/t31-,33-,34+,35-/m1/s1
InChIKeyIMELFFMPPWWZCZ-HVSKSQPISA-N
MW747.24 g/mol
LogP12.09
Rot. Bonds20

About [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate

[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate (PubChem CID 22883791) has the molecular formula C41H70O6SSi2 and a molecular weight of 747.24 g/mol. Its IUPAC name is [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate
PubChem CID22883791
Molecular FormulaC41H70O6SSi2
Molecular Weight747.24 g/mol
Exact Mass746.44
IUPAC Name[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(=O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H70O6SSi2/c1-14-15-22-31(2)29-33(46-49(10,11)40(3,4)5)26-27-34-35(47-50(12,13)41(6,7)8)30-36(45-39(43)32-23-18-16-19-24-32)38(34)48-28-21-17-20-25-37(42)44-9/h16,18-19,23-24,26-27,31,33-35H,14-15,17,20-22,25,28-30H2,1-13H3/b27-26+/t31-,33-,34+,35-/m1/s1
InChIKeyIMELFFMPPWWZCZ-HVSKSQPISA-N
XLogP12.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.24
LogP ≤ 512.09
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate?
The IUPAC name of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate (CID 22883791) is [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate.
What is the SMILES notation for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate?
The canonical SMILES for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(=O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate?
The InChIKey is IMELFFMPPWWZCZ-HVSKSQPISA-N. The full InChI is InChI=1S/C41H70O6SSi2/c1-14-15-22-31(2)29-33(46-49(10,11)40(3,4)5)26-27-34-35(47-50(12,13)41(6,7)8)30-36(45-39(43)32-23-18-16-19-24-32)38(34)48-28-21-17-20-25-37(42)44-9/h16,18-19,23-24,26-27,31,33-35H,14-15,17,20-22,25,28-30H2,1-13H3/b27-26+/t31-,33-,34+,35-/m1/s1.
What are the key properties of [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate?
[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate has a molecular weight of 747.24 g/mol, XLogP of 12.09, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopenten-1-yl] benzoate is sourced from PubChem (CID 22883791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).