[(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate

C45H67F3O9 — CID 162538433

About [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate

[(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate (PubChem CID 162538433) has the molecular formula C45H67F3O9 and a molecular weight of 809.02 g/mol. Its IUPAC name is [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate
• PubChem CID: 162538433
• Molecular Formula: C45H67F3O9
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.47
• IUPAC Name: [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(=O)CCCCCOCc1ccc(OC)cc1
• InChI: InChI=1S/C45H67F3O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-41(49)55-35-40(36-56-43(51)44(53-3,45(46,47)48)38-25-20-18-21-26-38)57-42(50)28-23-19-24-33-54-34-37-29-31-39(52-2)32-30-37/h18,20-21,25-26,29-32,40H,4-17,19,22-24,27-28,33-36H2,1-3H3/t40-,44+/m1/s1
• InChIKey: PUOWALFWYUWHCI-CFUXBBKUSA-N
• XLogP: 11.14
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate (CID 162538433) is [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)OC(=O)CCCCCOCc1ccc(OC)cc1.

What is the InChIKey of [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate?

The InChIKey is PUOWALFWYUWHCI-CFUXBBKUSA-N. The full InChI is InChI=1S/C45H67F3O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-41(49)55-35-40(36-56-43(51)44(53-3,45(46,47)48)38-25-20-18-21-26-38)57-42(50)28-23-19-24-33-54-34-37-29-31-39(52-2)32-30-37/h18,20-21,25-26,29-32,40H,4-17,19,22-24,27-28,33-36H2,1-3H3/t40-,44+/m1/s1.

What are the key properties of [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate?

[(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate has a molecular weight of 809.02 g/mol, XLogP of 11.14, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[6-[(4-methoxyphenyl)methoxy]hexanoyloxy]-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 162538433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).