ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

C31H54O6Si — CID 10030476

About ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10030476) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
• PubChem CID: 10030476
• Molecular Formula: C31H54O6Si
• Molecular Weight: 550.85 g/mol
• Exact Mass: 550.37
• IUPAC Name: ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
• SMILES: CCOC(=O)[C@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CC=O)OC(C)(C)O1
• InChI: InChI=1S/C31H54O6Si/c1-12-34-28(33)31(9,27-22-26(19-21-32)36-30(7,8)37-27)20-18-24(2)16-14-13-15-17-25(3)23-35-38(10,11)29(4,5)6/h14,16-18,21,26-27H,12-13,15,19-20,22-23H2,1-11H3/b16-14+,24-18+,25-17+/t26-,27-,31-/m1/s1
• InChIKey: SWSUXVCIIIPLRF-RJQVVDEDSA-N
• XLogP: 7.70
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.85
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The IUPAC name of ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10030476) is ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

What is the SMILES notation for ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The canonical SMILES for ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is CCOC(=O)[C@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CC=O)OC(C)(C)O1.

What is the InChIKey of ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

The InChIKey is SWSUXVCIIIPLRF-RJQVVDEDSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-12-34-28(33)31(9,27-22-26(19-21-32)36-30(7,8)37-27)20-18-24(2)16-14-13-15-17-25(3)23-35-38(10,11)29(4,5)6/h14,16-18,21,26-27H,12-13,15,19-20,22-23H2,1-11H3/b16-14+,24-18+,25-17+/t26-,27-,31-/m1/s1.

What are the key properties of ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?

ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 550.85 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10030476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).