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

C38H72O6SSi2 — CID 22883794

IUPACmethyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=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/C38H72O6SSi2/c1-15-17-22-29(3)27-30(43-46(11,12)37(4,5)6)24-25-31-32(44-47(13,14)38(7,8)9)28-33(42-35(40)21-16-2)36(31)45-26-20-18-19-23-34(39)41-10/h24-25,29-32H,15-23,26-28H2,1-14H3/b25-24+/t29-,30-,31+,32-/m1/s1
InChIKeyQVGJDXUDIBMXPT-RZQFTLQASA-N
MW713.23 g/mol
LogP11.58
Rot. Bonds21

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

methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 22883794) has the molecular formula C38H72O6SSi2 and a molecular weight of 713.23 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
PubChem CID22883794
Molecular FormulaC38H72O6SSi2
Molecular Weight713.23 g/mol
Exact Mass712.46
IUPAC Namemethyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=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/C38H72O6SSi2/c1-15-17-22-29(3)27-30(43-46(11,12)37(4,5)6)24-25-31-32(44-47(13,14)38(7,8)9)28-33(42-35(40)21-16-2)36(31)45-26-20-18-19-23-34(39)41-10/h24-25,29-32H,15-23,26-28H2,1-14H3/b25-24+/t29-,30-,31+,32-/m1/s1
InChIKeyQVGJDXUDIBMXPT-RZQFTLQASA-N
XLogP11.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.23
LogP ≤ 511.58
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)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (CID 22883794) is methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=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 methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is QVGJDXUDIBMXPT-RZQFTLQASA-N. The full InChI is InChI=1S/C38H72O6SSi2/c1-15-17-22-29(3)27-30(43-46(11,12)37(4,5)6)24-25-31-32(44-47(13,14)38(7,8)9)28-33(42-35(40)21-16-2)36(31)45-26-20-18-19-23-34(39)41-10/h24-25,29-32H,15-23,26-28H2,1-14H3/b25-24+/t29-,30-,31+,32-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 713.23 g/mol, XLogP of 11.58, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 22883794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).