[(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H29F3O4S — CID 11798576

About [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11798576) has the molecular formula C24H29F3O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 11798576
• Molecular Formula: C24H29F3O4S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.17
• IUPAC Name: [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCC[C@@H](Sc1ccccc1)[C@@H](OC(=O)C(OC)(c1ccccc1)C(F)(F)F)[C@@H](C)CO
• InChI: InChI=1S/C24H29F3O4S/c1-4-11-20(32-19-14-9-6-10-15-19)21(17(2)16-28)31-22(29)23(30-3,24(25,26)27)18-12-7-5-8-13-18/h5-10,12-15,17,20-21,28H,4,11,16H2,1-3H3/t17-,20+,21-,23?/m0/s1
• InChIKey: BMYBIYWPOHCWIC-OAWJOKBUSA-N
• XLogP: 5.59
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11798576) is [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCC[C@@H](Sc1ccccc1)[C@@H](OC(=O)C(OC)(c1ccccc1)C(F)(F)F)[C@@H](C)CO.

What is the InChIKey of [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is BMYBIYWPOHCWIC-OAWJOKBUSA-N. The full InChI is InChI=1S/C24H29F3O4S/c1-4-11-20(32-19-14-9-6-10-15-19)21(17(2)16-28)31-22(29)23(30-3,24(25,26)27)18-12-7-5-8-13-18/h5-10,12-15,17,20-21,28H,4,11,16H2,1-3H3/t17-,20+,21-,23?/m0/s1.

What are the key properties of [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 470.55 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11798576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).