methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate

C23H40O6Si — CID 45258843

About methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate

methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate (PubChem CID 45258843) has the molecular formula C23H40O6Si and a molecular weight of 440.65 g/mol. Its IUPAC name is methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate
• PubChem CID: 45258843
• Molecular Formula: C23H40O6Si
• Molecular Weight: 440.65 g/mol
• Exact Mass: 440.26
• IUPAC Name: methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate
• SMILES: C=C[C@@H](/C=C/C(=O)OC)O[Si](O[C@@H](C=C)CCC[C@H](C)OC(C)=O)(C(C)C)C(C)C
• InChI: InChI=1S/C23H40O6Si/c1-10-21(14-12-13-19(7)27-20(8)24)28-30(17(3)4,18(5)6)29-22(11-2)15-16-23(25)26-9/h10-11,15-19,21-22H,1-2,12-14H2,3-9H3/b16-15+/t19-,21-,22-/m0/s1
• InChIKey: GSDOQIYVTZDMFE-LHRSKVCBSA-N
• XLogP: 5.24
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate?

The IUPAC name of methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate (CID 45258843) is methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate.

What is the SMILES notation for methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate?

The canonical SMILES for methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate is C=C[C@@H](/C=C/C(=O)OC)O[Si](O[C@@H](C=C)CCC[C@H](C)OC(C)=O)(C(C)C)C(C)C.

What is the InChIKey of methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate?

The InChIKey is GSDOQIYVTZDMFE-LHRSKVCBSA-N. The full InChI is InChI=1S/C23H40O6Si/c1-10-21(14-12-13-19(7)27-20(8)24)28-30(17(3)4,18(5)6)29-22(11-2)15-16-23(25)26-9/h10-11,15-19,21-22H,1-2,12-14H2,3-9H3/b16-15+/t19-,21-,22-/m0/s1.

What are the key properties of methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate?

methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate has a molecular weight of 440.65 g/mol, XLogP of 5.24, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4S)-4-[[(3R,7S)-7-acetyloxyoct-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhexa-2,5-dienoate is sourced from PubChem (CID 45258843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).