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

C41H72O4SSi2 — CID 18395485

IUPAC6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H72O4SSi2/c1-13-14-21-32(2)30-35(44-47(9,10)40(3,4)5)27-28-36-37(45-48(11,12)41(6,7)8)31-34(26-25-33-22-17-15-18-23-33)39(36)46-29-20-16-19-24-38(42)43/h15,17-18,22-23,27-28,32,35-37H,13-14,16,19-21,24-26,29-31H2,1-12H3,(H,42,43)/b28-27+/t32-,35-,36+,37-/m1/s1
InChIKeyKILNHKYEOBRKFB-RGNHRLMUSA-N
MW717.26 g/mol
LogP12.82
Rot. Bonds21

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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 18395485) has the molecular formula C41H72O4SSi2 and a molecular weight of 717.26 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID18395485
Molecular FormulaC41H72O4SSi2
Molecular Weight717.26 g/mol
Exact Mass716.47
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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H72O4SSi2/c1-13-14-21-32(2)30-35(44-47(9,10)40(3,4)5)27-28-36-37(45-48(11,12)41(6,7)8)31-34(26-25-33-22-17-15-18-23-33)39(36)46-29-20-16-19-24-38(42)43/h15,17-18,22-23,27-28,32,35-37H,13-14,16,19-21,24-26,29-31H2,1-12H3,(H,42,43)/b28-27+/t32-,35-,36+,37-/m1/s1
InChIKeyKILNHKYEOBRKFB-RGNHRLMUSA-N
XLogP12.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.26
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid (CID 18395485) 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is KILNHKYEOBRKFB-RGNHRLMUSA-N. The full InChI is InChI=1S/C41H72O4SSi2/c1-13-14-21-32(2)30-35(44-47(9,10)40(3,4)5)27-28-36-37(45-48(11,12)41(6,7)8)31-34(26-25-33-22-17-15-18-23-33)39(36)46-29-20-16-19-24-38(42)43/h15,17-18,22-23,27-28,32,35-37H,13-14,16,19-21,24-26,29-31H2,1-12H3,(H,42,43)/b28-27+/t32-,35-,36+,37-/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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 717.26 g/mol, XLogP of 12.82, 21 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 18395485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).