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

C38H72O6Si3 — CID 18602054

IUPACmethyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-hydroxyoct-6-ynoate
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC#CC(O)CCCC(=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/C38H72O6Si3/c1-15-19-28-38(8,44-45(10,11)12)29-22-26-33-32(25-20-23-31(39)24-21-27-36(40)41-9)34(42-46(13,14)37(5,6)7)30-35(33)43-47(16-2,17-3)18-4/h22,26,31,33,35,39H,15-19,21,24-25,27-30H2,1-14H3/b26-22+/t31?,33-,35-,38?/m0/s1
InChIKeyQPIDCJKQLLYQOQ-SGCCPQPLSA-N
MW709.25 g/mol
LogP10.52
Rot. Bonds20

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

methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-hydroxyoct-6-ynoate (PubChem CID 18602054) has the molecular formula C38H72O6Si3 and a molecular weight of 709.25 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]-5-hydroxyoct-6-ynoate.

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]-5-hydroxyoct-6-ynoate
PubChem CID18602054
Molecular FormulaC38H72O6Si3
Molecular Weight709.25 g/mol
Exact Mass708.46
IUPAC Namemethyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-hydroxyoct-6-ynoate
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC#CC(O)CCCC(=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/C38H72O6Si3/c1-15-19-28-38(8,44-45(10,11)12)29-22-26-33-32(25-20-23-31(39)24-21-27-36(40)41-9)34(42-46(13,14)37(5,6)7)30-35(33)43-47(16-2,17-3)18-4/h22,26,31,33,35,39H,15-19,21,24-25,27-30H2,1-14H3/b26-22+/t31?,33-,35-,38?/m0/s1
InChIKeyQPIDCJKQLLYQOQ-SGCCPQPLSA-N
XLogP10.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.25
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-5-hydroxyoct-6-ynoate 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]-5-hydroxyoct-6-ynoate?
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]-5-hydroxyoct-6-ynoate (CID 18602054) is methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-hydroxyoct-6-ynoate.
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]-5-hydroxyoct-6-ynoate?
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]-5-hydroxyoct-6-ynoate is CCCCC(C)(C/C=C/[C@H]1C(CC#CC(O)CCCC(=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]-5-hydroxyoct-6-ynoate?
The InChIKey is QPIDCJKQLLYQOQ-SGCCPQPLSA-N. The full InChI is InChI=1S/C38H72O6Si3/c1-15-19-28-38(8,44-45(10,11)12)29-22-26-33-32(25-20-23-31(39)24-21-27-36(40)41-9)34(42-46(13,14)37(5,6)7)30-35(33)43-47(16-2,17-3)18-4/h22,26,31,33,35,39H,15-19,21,24-25,27-30H2,1-14H3/b26-22+/t31?,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]-5-hydroxyoct-6-ynoate?
methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-hydroxyoct-6-ynoate has a molecular weight of 709.25 g/mol, XLogP of 10.52, 20 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-hydroxyoct-6-ynoate is sourced from PubChem (CID 18602054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).