(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal

C21H36O4Si — CID 11474485

About (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal

(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal (PubChem CID 11474485) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal
• PubChem CID: 11474485
• Molecular Formula: C21H36O4Si
• Molecular Weight: 380.60 g/mol
• Exact Mass: 380.24
• IUPAC Name: (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal
• SMILES: CC1(C)O[C@@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)C[C@H](/C=C/C=O)O1
• InChI: InChI=1S/C21H36O4Si/c1-20(2,3)26(6,7)23-16-11-9-8-10-13-18-17-19(14-12-15-22)25-21(4,5)24-18/h8-12,14-15,18-19H,13,16-17H2,1-7H3/b10-8-,11-9+,14-12+/t18-,19-/m0/s1
• InChIKey: PNIZSJUJUHJRRA-SSKGFADLSA-N
• XLogP: 5.18
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal?

The IUPAC name of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal (CID 11474485) is (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal.

What is the SMILES notation for (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal?

The canonical SMILES for (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal is CC1(C)O[C@@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)C[C@H](/C=C/C=O)O1.

What is the InChIKey of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal?

The InChIKey is PNIZSJUJUHJRRA-SSKGFADLSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-20(2,3)26(6,7)23-16-11-9-8-10-13-18-17-19(14-12-15-22)25-21(4,5)24-18/h8-12,14-15,18-19H,13,16-17H2,1-7H3/b10-8-,11-9+,14-12+/t18-,19-/m0/s1.

What are the key properties of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal?

(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal has a molecular weight of 380.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal is sourced from PubChem (CID 11474485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).