methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate

C33H43F3O6 — CID 23242129

About methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate

methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate (PubChem CID 23242129) has the molecular formula C33H43F3O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate.

Molecular Properties

• Compound Name: methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate
• PubChem CID: 23242129
• Molecular Formula: C33H43F3O6
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.30
• IUPAC Name: methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate
• SMILES: C=CCCCCCCC/C=C/C#CCCCC(=O)CC[C@@H](CC(=O)OC)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C33H43F3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(37)24-25-29(26-30(38)40-2)42-31(39)32(41-3,33(34,35)36)27-21-18-17-19-22-27/h4,12-13,17-19,21-22,29H,1,5-11,16,20,23-26H2,2-3H3/b13-12+/t29-,32-/m0/s1
• InChIKey: GBLKUQCPQFALHB-DZHNBRSZSA-N
• XLogP: 7.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate?

The IUPAC name of methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate (CID 23242129) is methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate.

What is the SMILES notation for methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate?

The canonical SMILES for methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate is C=CCCCCCCC/C=C/C#CCCCC(=O)CC[C@@H](CC(=O)OC)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate?

The InChIKey is GBLKUQCPQFALHB-DZHNBRSZSA-N. The full InChI is InChI=1S/C33H43F3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(37)24-25-29(26-30(38)40-2)42-31(39)32(41-3,33(34,35)36)27-21-18-17-19-22-27/h4,12-13,17-19,21-22,29H,1,5-11,16,20,23-26H2,2-3H3/b13-12+/t29-,32-/m0/s1.

What are the key properties of methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate?

methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate has a molecular weight of 592.70 g/mol, XLogP of 7.56, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate is sourced from PubChem (CID 23242129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).