[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate

C28H38O4Si — CID 56600054

IUPAC[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C(\C)CO)/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O4Si/c1-22(21-29)17-18-27(32-24(3)30)23(2)19-20-31-33(28(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-17,19,27,29H,18,20-21H2,1-6H3/b22-17+,23-19+/t27-/m0/s1
InChIKeyWWEBOXWPNIYXMM-LOZCOTEFSA-N
MW466.69 g/mol
LogP4.77
Rot. Bonds10

About [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate

[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate (PubChem CID 56600054) has the molecular formula C28H38O4Si and a molecular weight of 466.69 g/mol. Its IUPAC name is [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate.

Molecular Properties

Compound Name[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
PubChem CID56600054
Molecular FormulaC28H38O4Si
Molecular Weight466.69 g/mol
Exact Mass466.25
IUPAC Name[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C(\C)CO)/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O4Si/c1-22(21-29)17-18-27(32-24(3)30)23(2)19-20-31-33(28(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-17,19,27,29H,18,20-21H2,1-6H3/b22-17+,23-19+/t27-/m0/s1
InChIKeyWWEBOXWPNIYXMM-LOZCOTEFSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102576291
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
CID 10768955
4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
CID 15942434
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
CID 56600016
(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dien-1-ol
CID 10740934
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 46192380
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 101461761
6-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-en-1-ol
CID 70299743
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767
4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl 2-methylpropanoate
CID 66656955

Frequently Asked Questions

What is the IUPAC name of [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate?
The IUPAC name of [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate (CID 56600054) is [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate.
What is the SMILES notation for [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate?
The canonical SMILES for [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate is CC(=O)O[C@@H](C/C=C(\C)CO)/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate?
The InChIKey is WWEBOXWPNIYXMM-LOZCOTEFSA-N. The full InChI is InChI=1S/C28H38O4Si/c1-22(21-29)17-18-27(32-24(3)30)23(2)19-20-31-33(28(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-17,19,27,29H,18,20-21H2,1-6H3/b22-17+,23-19+/t27-/m0/s1.
What are the key properties of [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate?
[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate has a molecular weight of 466.69 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate is sourced from PubChem (CID 56600054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).