[(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

C18H18F6O6 — CID 91753436

IUPAC[(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESCC(C)[C@H](C)OC(=O)[C@@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C18H18F6O6/c1-9(2)10(3)28-14(25)13(30-16(27)18(22,23)24)8-11-4-6-12(7-5-11)29-15(26)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyAGEHXNBDEXTKSW-GXFFZTMASA-N
MW444.32 g/mol
LogP3.76
Rot. Bonds7

About [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

[(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (PubChem CID 91753436) has the molecular formula C18H18F6O6 and a molecular weight of 444.32 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
PubChem CID91753436
Molecular FormulaC18H18F6O6
Molecular Weight444.32 g/mol
Exact Mass444.10
IUPAC Name[(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESCC(C)[C@H](C)OC(=O)[C@@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C18H18F6O6/c1-9(2)10(3)28-14(25)13(30-16(27)18(22,23)24)8-11-4-6-12(7-5-11)29-15(26)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyAGEHXNBDEXTKSW-GXFFZTMASA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (CID 91753436) is [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is CC(C)[C@H](C)OC(=O)[C@@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The InChIKey is AGEHXNBDEXTKSW-GXFFZTMASA-N. The full InChI is InChI=1S/C18H18F6O6/c1-9(2)10(3)28-14(25)13(30-16(27)18(22,23)24)8-11-4-6-12(7-5-11)29-15(26)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
[(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate has a molecular weight of 444.32 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] (2R)-2-(2,2,2-trifluoroacetyl)oxy-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is sourced from PubChem (CID 91753436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).