[(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate

C25H44O5Si — CID 11351470

IUPAC[(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate
SMILESCC(=C/[C@H]1O[C@@H](CC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)/C=C/COC(=O)C(C)(C)C
InChIInChI=1S/C25H44O5Si/c1-18(12-11-15-28-23(27)24(3,4)5)16-21-19(2)22(17-20(29-21)13-14-26)30-31(9,10)25(6,7)8/h11-12,14,16,19-22H,13,15,17H2,1-10H3/b12-11+,18-16-/t19-,20-,21+,22-/m0/s1
InChIKeyHIMIZTXHLPRGID-RZEDYFGLSA-N
MW452.71 g/mol
LogP5.85
Rot. Bonds8

About [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate

[(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate (PubChem CID 11351470) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate
PubChem CID11351470
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Name[(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate
SMILESCC(=C/[C@H]1O[C@@H](CC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)/C=C/COC(=O)C(C)(C)C
InChIInChI=1S/C25H44O5Si/c1-18(12-11-15-28-23(27)24(3,4)5)16-21-19(2)22(17-20(29-21)13-14-26)30-31(9,10)25(6,7)8/h11-12,14,16,19-22H,13,15,17H2,1-10H3/b12-11+,18-16-/t19-,20-,21+,22-/m0/s1
InChIKeyHIMIZTXHLPRGID-RZEDYFGLSA-N
XLogP5.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate (CID 11351470) is [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate is CC(=C/[C@H]1O[C@@H](CC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)/C=C/COC(=O)C(C)(C)C.
What is the InChIKey of [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate?
The InChIKey is HIMIZTXHLPRGID-RZEDYFGLSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-18(12-11-15-28-23(27)24(3,4)5)16-21-19(2)22(17-20(29-21)13-14-26)30-31(9,10)25(6,7)8/h11-12,14,16,19-22H,13,15,17H2,1-10H3/b12-11+,18-16-/t19-,20-,21+,22-/m0/s1.
What are the key properties of [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate?
[(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate has a molecular weight of 452.71 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-4-methylpenta-2,4-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11351470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).