(4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal

C22H42O4Si — CID 12991844

IUPAC(4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal
SMILESCOCO[C@H]([C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C=C/CCC=O
InChIInChI=1S/C22H42O4Si/c1-18(15-13-11-10-12-14-16-23)21(25-17-24-7)19(2)20(3)26-27(8,9)22(4,5)6/h10-11,13,15-16,18-21H,12,14,17H2,1-9H3/b11-10+,15-13+/t18-,19-,20-,21+/m1/s1
InChIKeyRTKZEOLLAIVBBF-QFGUCLKZSA-N
MW398.66 g/mol
LogP5.75
Rot. Bonds13

About (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal

(4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal (PubChem CID 12991844) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal.

Molecular Properties

Compound Name(4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal
PubChem CID12991844
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal
SMILESCOCO[C@H]([C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C=C/CCC=O
InChIInChI=1S/C22H42O4Si/c1-18(15-13-11-10-12-14-16-23)21(25-17-24-7)19(2)20(3)26-27(8,9)22(4,5)6/h10-11,13,15-16,18-21H,12,14,17H2,1-9H3/b11-10+,15-13+/t18-,19-,20-,21+/m1/s1
InChIKeyRTKZEOLLAIVBBF-QFGUCLKZSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal?
The IUPAC name of (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal (CID 12991844) is (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal.
What is the SMILES notation for (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal?
The canonical SMILES for (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal is COCO[C@H]([C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C=C/CCC=O.
What is the InChIKey of (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal?
The InChIKey is RTKZEOLLAIVBBF-QFGUCLKZSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-18(15-13-11-10-12-14-16-23)21(25-17-24-7)19(2)20(3)26-27(8,9)22(4,5)6/h10-11,13,15-16,18-21H,12,14,17H2,1-9H3/b11-10+,15-13+/t18-,19-,20-,21+/m1/s1.
What are the key properties of (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal?
(4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal has a molecular weight of 398.66 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal is sourced from PubChem (CID 12991844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).