methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate

C23H42O5Si — CID 102518709

IUPACmethyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate
SMILESCOC(=O)CCC/C=C\C=C\[C@H]1COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O5Si/c1-22(2,3)29(7,8)27-17-16-20-19(18-26-23(4,5)28-20)14-12-10-9-11-13-15-21(24)25-6/h9-10,12,14,19-20H,11,13,15-18H2,1-8H3/b10-9-,14-12+/t19-,20+/m0/s1
InChIKeyXGVTWQQPXSXZCI-QQMPOGPZSA-N
MW426.67 g/mol
LogP5.62
Rot. Bonds10

About methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate

methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate (PubChem CID 102518709) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate.

Molecular Properties

Compound Namemethyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate
PubChem CID102518709
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Namemethyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate
SMILESCOC(=O)CCC/C=C\C=C\[C@H]1COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O5Si/c1-22(2,3)29(7,8)27-17-16-20-19(18-26-23(4,5)28-20)14-12-10-9-11-13-15-21(24)25-6/h9-10,12,14,19-20H,11,13,15-18H2,1-8H3/b10-9-,14-12+/t19-,20+/m0/s1
InChIKeyXGVTWQQPXSXZCI-QQMPOGPZSA-N
XLogP5.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate with MolForge

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Related Compounds

ethyl (3E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]hexa-3,5-dienoate
CID 102150885
methyl (Z)-7-[2-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
CID 70399185
[(E,3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylhept-5-enyl] 2,2-dimethylpropanoate
CID 10390002
2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane
CID 101063399
methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate
CID 102283657

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate?
The IUPAC name of methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate (CID 102518709) is methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate.
What is the SMILES notation for methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate?
The canonical SMILES for methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate is COC(=O)CCC/C=C\C=C\[C@H]1COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate?
The InChIKey is XGVTWQQPXSXZCI-QQMPOGPZSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-22(2,3)29(7,8)27-17-16-20-19(18-26-23(4,5)28-20)14-12-10-9-11-13-15-21(24)25-6/h9-10,12,14,19-20H,11,13,15-18H2,1-8H3/b10-9-,14-12+/t19-,20+/m0/s1.
What are the key properties of methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate?
methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate has a molecular weight of 426.67 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate is sourced from PubChem (CID 102518709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).