6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid

C35H66O6SSi2 — CID 22883780

IUPAC6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)CCC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O6SSi2/c1-13-15-17-21-27(40-43(9,10)34(3,4)5)23-24-28-29(41-44(11,12)35(6,7)8)26-30(39-32(38)20-14-2)33(28)42-25-19-16-18-22-31(36)37/h23-24,27-29H,13-22,25-26H2,1-12H3,(H,36,37)/b24-23+/t27-,28-,29+/m0/s1
InChIKeyCBPKDJLCGLFXIN-CYEYXGKASA-N
MW671.15 g/mol
LogP10.86
Rot. Bonds20

About 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 22883780) has the molecular formula C35H66O6SSi2 and a molecular weight of 671.15 g/mol. Its IUPAC name is 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID22883780
Molecular FormulaC35H66O6SSi2
Molecular Weight671.15 g/mol
Exact Mass670.41
IUPAC Name6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)CCC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O6SSi2/c1-13-15-17-21-27(40-43(9,10)34(3,4)5)23-24-28-29(41-44(11,12)35(6,7)8)26-30(39-32(38)20-14-2)33(28)42-25-19-16-18-22-31(36)37/h23-24,27-29H,13-22,25-26H2,1-12H3,(H,36,37)/b24-23+/t27-,28-,29+/m0/s1
InChIKeyCBPKDJLCGLFXIN-CYEYXGKASA-N
XLogP10.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 510.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (CID 22883780) is 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is CCCCC[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)CCC)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)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is CBPKDJLCGLFXIN-CYEYXGKASA-N. The full InChI is InChI=1S/C35H66O6SSi2/c1-13-15-17-21-27(40-43(9,10)34(3,4)5)23-24-28-29(41-44(11,12)35(6,7)8)26-30(39-32(38)20-14-2)33(28)42-25-19-16-18-22-31(36)37/h23-24,27-29H,13-22,25-26H2,1-12H3,(H,36,37)/b24-23+/t27-,28-,29+/m0/s1.
What are the key properties of 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 671.15 g/mol, XLogP of 10.86, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 22883780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).