(2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal

C28H48O4Si — CID 12991848

About (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal

(2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal (PubChem CID 12991848) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal.

Molecular Properties

• Compound Name: (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal
• PubChem CID: 12991848
• Molecular Formula: C28H48O4Si
• Molecular Weight: 476.77 g/mol
• Exact Mass: 476.33
• IUPAC Name: (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal
• SMILES: COCO[C@H]([C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=O
• InChI: InChI=1S/C28H48O4Si/c1-24(21-19-17-15-13-11-10-12-14-16-18-20-22-29)27(31-23-30-7)25(2)26(3)32-33(8,9)28(4,5)6/h10,12,14-22,24-27H,11,13,23H2,1-9H3/b12-10+,16-14+,17-15+,20-18+,21-19+/t24-,25-,26-,27+/m1/s1
• InChIKey: TVHYMAMEXICYLB-NUOULVEOSA-N
• XLogP: 7.42
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.77
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal?

The IUPAC name of (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal (CID 12991848) is (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal.

What is the SMILES notation for (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal?

The canonical SMILES for (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal 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/CC/C=C/C=C/C=C/C=O.

What is the InChIKey of (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal?

The InChIKey is TVHYMAMEXICYLB-NUOULVEOSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-24(21-19-17-15-13-11-10-12-14-16-18-20-22-29)27(31-23-30-7)25(2)26(3)32-33(8,9)28(4,5)6/h10,12,14-22,24-27H,11,13,23H2,1-9H3/b12-10+,16-14+,17-15+,20-18+,21-19+/t24-,25-,26-,27+/m1/s1.

What are the key properties of (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal?

(2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal has a molecular weight of 476.77 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal is sourced from PubChem (CID 12991848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).