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

C38H71ClO5Si3 — CID 18602053

IUPACmethyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-chlorooct-6-ynoate
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC#CC(Cl)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/C38H71ClO5Si3/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/h22,26,31,33,35H,15-19,21,24-25,27-30H2,1-14H3/b26-22+/t31?,33-,35-,38?/m0/s1
InChIKeyLPEWPOLMHKTJNP-SGCCPQPLSA-N
MW727.69 g/mol
LogP11.76
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-chlorooct-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-chlorooct-6-ynoate (PubChem CID 18602053) has the molecular formula C38H71ClO5Si3 and a molecular weight of 727.69 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-chlorooct-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-chlorooct-6-ynoate
PubChem CID18602053
Molecular FormulaC38H71ClO5Si3
Molecular Weight727.69 g/mol
Exact Mass726.43
IUPAC Namemethyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-chlorooct-6-ynoate
SMILESCCCCC(C)(C/C=C/[C@H]1C(CC#CC(Cl)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/C38H71ClO5Si3/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/h22,26,31,33,35H,15-19,21,24-25,27-30H2,1-14H3/b26-22+/t31?,33-,35-,38?/m0/s1
InChIKeyLPEWPOLMHKTJNP-SGCCPQPLSA-N
XLogP11.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.69
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chlorooct-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-chlorooct-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-chlorooct-6-ynoate (CID 18602053) is methyl 8-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-chlorooct-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-chlorooct-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-chlorooct-6-ynoate is CCCCC(C)(C/C=C/[C@H]1C(CC#CC(Cl)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-chlorooct-6-ynoate?
The InChIKey is LPEWPOLMHKTJNP-SGCCPQPLSA-N. The full InChI is InChI=1S/C38H71ClO5Si3/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/h22,26,31,33,35H,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-chlorooct-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-chlorooct-6-ynoate has a molecular weight of 727.69 g/mol, XLogP of 11.76, 20 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]-5-chlorooct-6-ynoate is sourced from PubChem (CID 18602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).