methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate

C39H65ClO6Si2 — CID 59680446

IUPACmethyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
SMILESCC#CCC(C)C(/C=C/[C@@H]1[C@@H](c2cccc(CCCC(=O)OC)c2OCOC)[C@H](Cl)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H65ClO6Si2/c1-15-16-19-28(2)33(45-47(11,12)38(3,4)5)25-24-30-34(46-48(13,14)39(6,7)8)26-32(40)36(30)31-22-17-20-29(37(31)44-27-42-9)21-18-23-35(41)43-10/h17,20,22,24-25,28,30,32-34,36H,18-19,21,23,26-27H2,1-14H3/b25-24+/t28?,30-,32+,33?,34+,36-/m0/s1
InChIKeyGCJRULQGJHIWQB-ZZAYRKAOSA-N
MW721.57 g/mol
LogP10.26
Rot. Bonds16

About methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate

methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate (PubChem CID 59680446) has the molecular formula C39H65ClO6Si2 and a molecular weight of 721.57 g/mol. Its IUPAC name is methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
PubChem CID59680446
Molecular FormulaC39H65ClO6Si2
Molecular Weight721.57 g/mol
Exact Mass720.40
IUPAC Namemethyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
SMILESCC#CCC(C)C(/C=C/[C@@H]1[C@@H](c2cccc(CCCC(=O)OC)c2OCOC)[C@H](Cl)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H65ClO6Si2/c1-15-16-19-28(2)33(45-47(11,12)38(3,4)5)25-24-30-34(46-48(13,14)39(6,7)8)26-32(40)36(30)31-22-17-20-29(37(31)44-27-42-9)21-18-23-35(41)43-10/h17,20,22,24-25,28,30,32-34,36H,18-19,21,23,26-27H2,1-14H3/b25-24+/t28?,30-,32+,33?,34+,36-/m0/s1
InChIKeyGCJRULQGJHIWQB-ZZAYRKAOSA-N
XLogP10.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.57
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate with MolForge

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Related Compounds

methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
CID 69215476
methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 174232135
4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 163681933
4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 90215685
[(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate
CID 162482283
methyl 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;methyl 4-[3-[(1S,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-2-hydroxyphenyl]butanoate
CID 159346941
[(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate
CID 11050482
5-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]pentan-2-one;(E,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-one
CID 162134690
methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate
CID 142875646
methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 174150566
4-[(1R,2R,3aS,8bS)-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-methoxycarbonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146579888
methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71134766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
The IUPAC name of methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate (CID 59680446) is methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
The canonical SMILES for methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate is CC#CCC(C)C(/C=C/[C@@H]1[C@@H](c2cccc(CCCC(=O)OC)c2OCOC)[C@H](Cl)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
The InChIKey is GCJRULQGJHIWQB-ZZAYRKAOSA-N. The full InChI is InChI=1S/C39H65ClO6Si2/c1-15-16-19-28(2)33(45-47(11,12)38(3,4)5)25-24-30-34(46-48(13,14)39(6,7)8)26-32(40)36(30)31-22-17-20-29(37(31)44-27-42-9)21-18-23-35(41)43-10/h17,20,22,24-25,28,30,32-34,36H,18-19,21,23,26-27H2,1-14H3/b25-24+/t28?,30-,32+,33?,34+,36-/m0/s1.
What are the key properties of methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate has a molecular weight of 721.57 g/mol, XLogP of 10.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate is sourced from PubChem (CID 59680446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).