methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate

C40H74O6Si3 — CID 18602057

IUPACmethyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate
SMILESCC[Si](CC)(CC)O[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(CC#CC(O)CCC(=O)OC)[C@@H]1/C=C/CC(C)(CCC1CCCC1)O[Si](C)(C)C
InChIInChI=1S/C40H74O6Si3/c1-14-49(15-2,16-3)45-37-31-36(44-48(12,13)39(4,5)6)34(24-19-23-33(41)26-27-38(42)43-8)35(37)25-20-29-40(7,46-47(9,10)11)30-28-32-21-17-18-22-32/h20,25,32-33,35,37,41H,14-18,21-22,24,26-31H2,1-13H3/b25-20+/t33?,35-,37-,40?/m0/s1
InChIKeyAADFGPJIUVWRGG-JPUFVFEISA-N
MW735.28 g/mol
LogP10.91
Rot. Bonds19

About methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate

methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate (PubChem CID 18602057) has the molecular formula C40H74O6Si3 and a molecular weight of 735.28 g/mol. Its IUPAC name is methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate
PubChem CID18602057
Molecular FormulaC40H74O6Si3
Molecular Weight735.28 g/mol
Exact Mass734.48
IUPAC Namemethyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate
SMILESCC[Si](CC)(CC)O[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(CC#CC(O)CCC(=O)OC)[C@@H]1/C=C/CC(C)(CCC1CCCC1)O[Si](C)(C)C
InChIInChI=1S/C40H74O6Si3/c1-14-49(15-2,16-3)45-37-31-36(44-48(12,13)39(4,5)6)34(24-19-23-33(41)26-27-38(42)43-8)35(37)25-20-29-40(7,46-47(9,10)11)30-28-32-21-17-18-22-32/h20,25,32-33,35,37,41H,14-18,21-22,24,26-31H2,1-13H3/b25-20+/t33?,35-,37-,40?/m0/s1
InChIKeyAADFGPJIUVWRGG-JPUFVFEISA-N
XLogP10.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 510.91
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 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate?
The IUPAC name of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate (CID 18602057) is methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate.
What is the SMILES notation for methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate?
The canonical SMILES for methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate is CC[Si](CC)(CC)O[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(CC#CC(O)CCC(=O)OC)[C@@H]1/C=C/CC(C)(CCC1CCCC1)O[Si](C)(C)C.
What is the InChIKey of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate?
The InChIKey is AADFGPJIUVWRGG-JPUFVFEISA-N. The full InChI is InChI=1S/C40H74O6Si3/c1-14-49(15-2,16-3)45-37-31-36(44-48(12,13)39(4,5)6)34(24-19-23-33(41)26-27-38(42)43-8)35(37)25-20-29-40(7,46-47(9,10)11)30-28-32-21-17-18-22-32/h20,25,32-33,35,37,41H,14-18,21-22,24,26-31H2,1-13H3/b25-20+/t33?,35-,37-,40?/m0/s1.
What are the key properties of methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate?
methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate has a molecular weight of 735.28 g/mol, XLogP of 10.91, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-6-cyclopentyl-4-methyl-4-trimethylsilyloxyhex-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-4-hydroxyhept-5-ynoate is sourced from PubChem (CID 18602057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).