6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H12F6O8 — CID 11235865

IUPAC6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12F6O8/c16-14(17,18)5-1-4(2-6(3-5)15(19,20)21)12(27)29-13-9(24)7(22)8(23)10(28-13)11(25)26/h1-3,7-10,13,22-24H,(H,25,26)
InChIKeyGUVMQLCXSMAMAW-UHFFFAOYSA-N
MW434.24 g/mol
LogP0.77
Rot. Bonds3

About 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11235865) has the molecular formula C15H12F6O8 and a molecular weight of 434.24 g/mol. Its IUPAC name is 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11235865
Molecular FormulaC15H12F6O8
Molecular Weight434.24 g/mol
Exact Mass434.04
IUPAC Name6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12F6O8/c16-14(17,18)5-1-4(2-6(3-5)15(19,20)21)12(27)29-13-9(24)7(22)8(23)10(28-13)11(25)26/h1-3,7-10,13,22-24H,(H,25,26)
InChIKeyGUVMQLCXSMAMAW-UHFFFAOYSA-N
XLogP0.77
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11235865) is 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GUVMQLCXSMAMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O8/c16-14(17,18)5-1-4(2-6(3-5)15(19,20)21)12(27)29-13-9(24)7(22)8(23)10(28-13)11(25)26/h1-3,7-10,13,22-24H,(H,25,26).
What are the key properties of 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 434.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11235865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).