butyl 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

C41H78O6SSi2 — CID 22883786

IUPACbutyl 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
SMILESCCCCOC(=O)CCCCCSC1=C(OC(=O)CCC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H78O6SSi2/c1-15-18-24-32(4)30-33(46-49(11,12)40(5,6)7)26-27-34-35(47-50(13,14)41(8,9)10)31-36(45-38(43)23-17-3)39(34)48-29-22-20-21-25-37(42)44-28-19-16-2/h26-27,32-35H,15-25,28-31H2,1-14H3/b27-26+/t32-,33-,34+,35-/m1/s1
InChIKeyLANBMADACZCDDZ-QVHDBRBTSA-N
MW755.31 g/mol
LogP12.75
Rot. Bonds24

About butyl 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

butyl 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 22883786) has the molecular formula C41H78O6SSi2 and a molecular weight of 755.31 g/mol. Its IUPAC name is butyl 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 Namebutyl 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 CID22883786
Molecular FormulaC41H78O6SSi2
Molecular Weight755.31 g/mol
Exact Mass754.51
IUPAC Namebutyl 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
SMILESCCCCOC(=O)CCCCCSC1=C(OC(=O)CCC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H78O6SSi2/c1-15-18-24-32(4)30-33(46-49(11,12)40(5,6)7)26-27-34-35(47-50(13,14)41(8,9)10)31-36(45-38(43)23-17-3)39(34)48-29-22-20-21-25-37(42)44-28-19-16-2/h26-27,32-35H,15-25,28-31H2,1-14H3/b27-26+/t32-,33-,34+,35-/m1/s1
InChIKeyLANBMADACZCDDZ-QVHDBRBTSA-N
XLogP12.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.31
LogP ≤ 512.75
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 butyl 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 butyl 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 butyl 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 22883786) is butyl 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 butyl 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 butyl 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 CCCCOC(=O)CCCCCSC1=C(OC(=O)CCC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of butyl 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 LANBMADACZCDDZ-QVHDBRBTSA-N. The full InChI is InChI=1S/C41H78O6SSi2/c1-15-18-24-32(4)30-33(46-49(11,12)40(5,6)7)26-27-34-35(47-50(13,14)41(8,9)10)31-36(45-38(43)23-17-3)39(34)48-29-22-20-21-25-37(42)44-28-19-16-2/h26-27,32-35H,15-25,28-31H2,1-14H3/b27-26+/t32-,33-,34+,35-/m1/s1.
What are the key properties of butyl 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?
butyl 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 755.31 g/mol, XLogP of 12.75, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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 22883786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).