methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate

C38H72O5Si3 — CID 18602059

IUPACmethyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC=C=CCCCC(=O)OC)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C38H72O5Si3/c1-15-19-29-38(8,43-44(10,11)12)30-25-27-33-32(26-23-21-20-22-24-28-36(39)40-9)34(41-45(13,14)37(5,6)7)31-35(33)42-46(16-2,17-3)18-4/h20,23,25,27,33,35H,15-19,22,24,26,28-31H2,1-14H3/b27-25+/t21?,33-,35-,38?/m0/s1
InChIKeyYEZSETFKOIPSEZ-BQHBCTCCSA-N
MW693.25 g/mol
LogP11.86
Rot. Bonds21

About methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate

methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate (PubChem CID 18602059) has the molecular formula C38H72O5Si3 and a molecular weight of 693.25 g/mol. Its IUPAC name is methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate.

Molecular Properties

Compound Namemethyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate
PubChem CID18602059
Molecular FormulaC38H72O5Si3
Molecular Weight693.25 g/mol
Exact Mass692.47
IUPAC Namemethyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC=C=CCCCC(=O)OC)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C38H72O5Si3/c1-15-19-29-38(8,43-44(10,11)12)30-25-27-33-32(26-23-21-20-22-24-28-36(39)40-9)34(41-45(13,14)37(5,6)7)31-35(33)42-46(16-2,17-3)18-4/h20,23,25,27,33,35H,15-19,22,24,26,28-31H2,1-14H3/b27-25+/t21?,33-,35-,38?/m0/s1
InChIKeyYEZSETFKOIPSEZ-BQHBCTCCSA-N
XLogP11.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.25
LogP ≤ 511.86
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 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate?
The IUPAC name of methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate (CID 18602059) is methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate.
What is the SMILES notation for methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate?
The canonical SMILES for methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate is CCCCC(C)(C/C=C/[C@H]1C(CC=C=CCCCC(=O)OC)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C.
What is the InChIKey of methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate?
The InChIKey is YEZSETFKOIPSEZ-BQHBCTCCSA-N. The full InChI is InChI=1S/C38H72O5Si3/c1-15-19-29-38(8,43-44(10,11)12)30-25-27-33-32(26-23-21-20-22-24-28-36(39)40-9)34(41-45(13,14)37(5,6)7)31-35(33)42-46(16-2,17-3)18-4/h20,23,25,27,33,35H,15-19,22,24,26,28-31H2,1-14H3/b27-25+/t21?,33-,35-,38?/m0/s1.
What are the key properties of methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate?
methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate has a molecular weight of 693.25 g/mol, XLogP of 11.86, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]octa-5,6-dienoate is sourced from PubChem (CID 18602059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).