(2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal

C25H44O4Si — CID 14081623

IUPAC(2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal
SMILESC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=O)[C@H](C)OC1CCCCO1
InChIInChI=1S/C25H44O4Si/c1-20(16-12-10-9-11-14-18-26)24(29-30(7,8)25(4,5)6)21(2)22(3)28-23-17-13-15-19-27-23/h9-12,14,16,18,20-24H,13,15,17,19H2,1-8H3/b10-9+,14-11+,16-12+/t20-,21-,22-,23?,24+/m0/s1
InChIKeyJKMPLNBVZCVZKE-ZAJKPXBMSA-N
MW436.71 g/mol
LogP6.45
Rot. Bonds11

About (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal

(2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal (PubChem CID 14081623) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal
PubChem CID14081623
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name(2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal
SMILESC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=O)[C@H](C)OC1CCCCO1
InChIInChI=1S/C25H44O4Si/c1-20(16-12-10-9-11-14-18-26)24(29-30(7,8)25(4,5)6)21(2)22(3)28-23-17-13-15-19-27-23/h9-12,14,16,18,20-24H,13,15,17,19H2,1-8H3/b10-9+,14-11+,16-12+/t20-,21-,22-,23?,24+/m0/s1
InChIKeyJKMPLNBVZCVZKE-ZAJKPXBMSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal?
The IUPAC name of (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal (CID 14081623) is (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal is C[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=O)[C@H](C)OC1CCCCO1.
What is the InChIKey of (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal?
The InChIKey is JKMPLNBVZCVZKE-ZAJKPXBMSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-20(16-12-10-9-11-14-18-26)24(29-30(7,8)25(4,5)6)21(2)22(3)28-23-17-13-15-19-27-23/h9-12,14,16,18,20-24H,13,15,17,19H2,1-8H3/b10-9+,14-11+,16-12+/t20-,21-,22-,23?,24+/m0/s1.
What are the key properties of (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal?
(2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal has a molecular weight of 436.71 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienal is sourced from PubChem (CID 14081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).