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

C39H74O6SSi2 — CID 22883800

IUPACmethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(=O)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O6SSi2/c1-17-18-22-29(2)27-30(44-47(13,14)38(6,7)8)24-25-31-32(45-48(15,16)39(9,10)11)28-33(43-36(41)37(3,4)5)35(31)46-26-21-19-20-23-34(40)42-12/h24-25,29-32H,17-23,26-28H2,1-16H3/b25-24+/t29-,30-,31+,32-/m1/s1
InChIKeySTGUZLMZOGCZKG-RZQFTLQASA-N
MW727.25 g/mol
LogP11.83
Rot. Bonds19

About methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 22883800) has the molecular formula C39H74O6SSi2 and a molecular weight of 727.25 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate
PubChem CID22883800
Molecular FormulaC39H74O6SSi2
Molecular Weight727.25 g/mol
Exact Mass726.47
IUPAC Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(=O)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O6SSi2/c1-17-18-22-29(2)27-30(44-47(13,14)38(6,7)8)24-25-31-32(45-48(15,16)39(9,10)11)28-33(43-36(41)37(3,4)5)35(31)46-26-21-19-20-23-34(40)42-12/h24-25,29-32H,17-23,26-28H2,1-16H3/b25-24+/t29-,30-,31+,32-/m1/s1
InChIKeySTGUZLMZOGCZKG-RZQFTLQASA-N
XLogP11.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.25
LogP ≤ 511.83
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'}

Analyze methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate (CID 22883800) is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(OC(=O)C(C)(C)C)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 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is STGUZLMZOGCZKG-RZQFTLQASA-N. The full InChI is InChI=1S/C39H74O6SSi2/c1-17-18-22-29(2)27-30(44-47(13,14)38(6,7)8)24-25-31-32(45-48(15,16)39(9,10)11)28-33(43-36(41)37(3,4)5)35(31)46-26-21-19-20-23-34(40)42-12/h24-25,29-32H,17-23,26-28H2,1-16H3/b25-24+/t29-,30-,31+,32-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 727.25 g/mol, XLogP of 11.83, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(2,2-dimethylpropanoyloxy)cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 22883800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).