ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate

C24H44O6Si — CID 102178646

About ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate

ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate (PubChem CID 102178646) has the molecular formula C24H44O6Si and a molecular weight of 456.70 g/mol. Its IUPAC name is ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate
• PubChem CID: 102178646
• Molecular Formula: C24H44O6Si
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.29
• IUPAC Name: ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate
• SMILES: CCOC(=O)/C=C/C(O)/C=C/C1(CCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCCO1
• InChI: InChI=1S/C24H44O6Si/c1-8-27-22(26)14-13-21(25)15-17-24(28-18-19-29-24)16-11-9-10-12-20(2)30-31(6,7)23(3,4)5/h13-15,17,20-21,25H,8-12,16,18-19H2,1-7H3/b14-13+,17-15+/t20-,21?/m0/s1
• InChIKey: BPEBCDUTFCWDST-LLQCNMLJSA-N
• XLogP: 5.13
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate?

The IUPAC name of ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate (CID 102178646) is ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate.

What is the SMILES notation for ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate?

The canonical SMILES for ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate is CCOC(=O)/C=C/C(O)/C=C/C1(CCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OCCO1.

What is the InChIKey of ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate?

The InChIKey is BPEBCDUTFCWDST-LLQCNMLJSA-N. The full InChI is InChI=1S/C24H44O6Si/c1-8-27-22(26)14-13-21(25)15-17-24(28-18-19-29-24)16-11-9-10-12-20(2)30-31(6,7)23(3,4)5/h13-15,17,20-21,25H,8-12,16,18-19H2,1-7H3/b14-13+,17-15+/t20-,21?/m0/s1.

What are the key properties of ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate?

ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate has a molecular weight of 456.70 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhexa-2,5-dienoate is sourced from PubChem (CID 102178646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).