methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate

C24H46O3Si2 — CID 11812210

IUPACmethyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate
SMILESCC[Si](C#C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C(=O)OC)(CC)CC
InChIInChI=1S/C24H46O3Si2/c1-13-29(14-2,15-3)17-16-19(4)22(27-28(11,12)24(7,8)9)20(5)18-21(6)23(25)26-10/h18-20,22H,13-15H2,1-12H3/b21-18-/t19-,20-,22-/m0/s1
InChIKeyNOOUZHBDZAOTNN-WUOFRSDQSA-N
MW438.80 g/mol
LogP6.82
Rot. Bonds9

About methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate

methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate (PubChem CID 11812210) has the molecular formula C24H46O3Si2 and a molecular weight of 438.80 g/mol. Its IUPAC name is methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate.

Molecular Properties

Compound Namemethyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate
PubChem CID11812210
Molecular FormulaC24H46O3Si2
Molecular Weight438.80 g/mol
Exact Mass438.30
IUPAC Namemethyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate
SMILESCC[Si](C#C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C(=O)OC)(CC)CC
InChIInChI=1S/C24H46O3Si2/c1-13-29(14-2,15-3)17-16-19(4)22(27-28(11,12)24(7,8)9)20(5)18-21(6)23(25)26-10/h18-20,22H,13-15H2,1-12H3/b21-18-/t19-,20-,22-/m0/s1
InChIKeyNOOUZHBDZAOTNN-WUOFRSDQSA-N
XLogP6.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.80
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate
CID 11729487
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379849
2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate
CID 15834601
methyl (2E,4R,5R,7E)-8-iodo-2,4,7-trimethyl-5-triethylsilyloxyocta-2,7-dienoate
CID 44466010
(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one
CID 46180224
methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate
CID 91097308
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 101211264
ethyl (2Z,4R,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,7-trimethylocta-2,6-dienoate
CID 134841576
ethyl (2E,4Z,6E,8E,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyltrideca-2,4,6,8-tetraenoate
CID 134865786
methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
CID 134886737

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate?
The IUPAC name of methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate (CID 11812210) is methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate.
What is the SMILES notation for methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate?
The canonical SMILES for methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate is CC[Si](C#C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C(=O)OC)(CC)CC.
What is the InChIKey of methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate?
The InChIKey is NOOUZHBDZAOTNN-WUOFRSDQSA-N. The full InChI is InChI=1S/C24H46O3Si2/c1-13-29(14-2,15-3)17-16-19(4)22(27-28(11,12)24(7,8)9)20(5)18-21(6)23(25)26-10/h18-20,22H,13-15H2,1-12H3/b21-18-/t19-,20-,22-/m0/s1.
What are the key properties of methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate?
methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate has a molecular weight of 438.80 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-triethylsilyloct-2-en-7-ynoate is sourced from PubChem (CID 11812210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).