(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal

C24H46O5Si — CID 15678266

IUPAC(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](OC)[C@H](CC(C)C=O)OC
InChIInChI=1S/C24H46O5Si/c1-13-20(26-8)23(29-30(11,12)24(5,6)7)19(4)15-18(3)22(28-10)21(27-9)14-17(2)16-25/h13,15-18,20-23H,1,14H2,2-12H3/b19-15+/t17?,18-,20-,21-,22+,23-/m0/s1
InChIKeyHOIJJXHSQQAFHJ-YFKVHFSSSA-N
MW442.71 g/mol
LogP5.42
Rot. Bonds14

About (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal

(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal (PubChem CID 15678266) has the molecular formula C24H46O5Si and a molecular weight of 442.71 g/mol. Its IUPAC name is (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal.

Molecular Properties

Compound Name(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
PubChem CID15678266
Molecular FormulaC24H46O5Si
Molecular Weight442.71 g/mol
Exact Mass442.31
IUPAC Name(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](OC)[C@H](CC(C)C=O)OC
InChIInChI=1S/C24H46O5Si/c1-13-20(26-8)23(29-30(11,12)24(5,6)7)19(4)15-18(3)22(28-10)21(27-9)14-17(2)16-25/h13,15-18,20-23H,1,14H2,2-12H3/b19-15+/t17?,18-,20-,21-,22+,23-/m0/s1
InChIKeyHOIJJXHSQQAFHJ-YFKVHFSSSA-N
XLogP5.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 55.42
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal with MolForge

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Related Compounds

(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enal
CID 89187754
(2S,4S,5R,6S,7E,9S,10S)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
CID 89209582
tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane
CID 159066370
(E,2R,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 10766847
(Z,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylnon-7-enal
CID 11045267
(3S,4S,7E,9E,11R,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal
CID 11180001
[(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate
CID 11984385
(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal
CID 57386727
(3S,4S,7E,9E,11S,12R)-3-methoxy-8,12-dimethyl-4,11-bis(triethylsilyloxy)tetradeca-7,9,13-trienal
CID 101370777
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloct-6-enal
CID 101964361
(E,2S,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 135574522

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal?
The IUPAC name of (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal (CID 15678266) is (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal.
What is the SMILES notation for (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal?
The canonical SMILES for (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal is C=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](OC)[C@H](CC(C)C=O)OC.
What is the InChIKey of (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal?
The InChIKey is HOIJJXHSQQAFHJ-YFKVHFSSSA-N. The full InChI is InChI=1S/C24H46O5Si/c1-13-20(26-8)23(29-30(11,12)24(5,6)7)19(4)15-18(3)22(28-10)21(27-9)14-17(2)16-25/h13,15-18,20-23H,1,14H2,2-12H3/b19-15+/t17?,18-,20-,21-,22+,23-/m0/s1.
What are the key properties of (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal?
(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal has a molecular weight of 442.71 g/mol, XLogP of 5.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal is sourced from PubChem (CID 15678266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).