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-pentylcyclopenten-1-yl]sulfanylhexanoate

C39H76O4SSi2 — CID 15867799

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-pentylcyclopenten-1-yl]sulfanylhexanoate
SMILESCCCCCC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C39H76O4SSi2/c1-15-17-20-24-32-30-35(43-46(13,14)39(7,8)9)34(37(32)44-28-22-19-21-25-36(40)41-10)27-26-33(29-31(3)23-18-16-2)42-45(11,12)38(4,5)6/h26-27,31,33-35H,15-25,28-30H2,1-14H3/b27-26+/t31-,33-,34+,35-/m1/s1
InChIKeySCCNFTOYSDPZEO-HVSKSQPISA-N
MW697.27 g/mol
LogP12.86
Rot. Bonds22

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-pentylcyclopenten-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-pentylcyclopenten-1-yl]sulfanylhexanoate (PubChem CID 15867799) has the molecular formula C39H76O4SSi2 and a molecular weight of 697.27 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-pentylcyclopenten-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-pentylcyclopenten-1-yl]sulfanylhexanoate
PubChem CID15867799
Molecular FormulaC39H76O4SSi2
Molecular Weight697.27 g/mol
Exact Mass696.50
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-pentylcyclopenten-1-yl]sulfanylhexanoate
SMILESCCCCCC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C39H76O4SSi2/c1-15-17-20-24-32-30-35(43-46(13,14)39(7,8)9)34(37(32)44-28-22-19-21-25-36(40)41-10)27-26-33(29-31(3)23-18-16-2)42-45(11,12)38(4,5)6/h26-27,31,33-35H,15-25,28-30H2,1-14H3/b27-26+/t31-,33-,34+,35-/m1/s1
InChIKeySCCNFTOYSDPZEO-HVSKSQPISA-N
XLogP12.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.27
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pentylcyclopenten-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-pentylcyclopenten-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-pentylcyclopenten-1-yl]sulfanylhexanoate (CID 15867799) 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-pentylcyclopenten-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-pentylcyclopenten-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-pentylcyclopenten-1-yl]sulfanylhexanoate is CCCCCC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
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-pentylcyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is SCCNFTOYSDPZEO-HVSKSQPISA-N. The full InChI is InChI=1S/C39H76O4SSi2/c1-15-17-20-24-32-30-35(43-46(13,14)39(7,8)9)34(37(32)44-28-22-19-21-25-36(40)41-10)27-26-33(29-31(3)23-18-16-2)42-45(11,12)38(4,5)6/h26-27,31,33-35H,15-25,28-30H2,1-14H3/b27-26+/t31-,33-,34+,35-/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-pentylcyclopenten-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-pentylcyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 697.27 g/mol, XLogP of 12.86, 22 rotatable bonds, 0 hydrogen bond donors, and 5 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-pentylcyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 15867799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).