2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid

C13H16F6O7 — CID 54277693

IUPAC2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
SMILESCC(C)CC1C(C(=O)O)C(O)(C(F)(F)F)OC(O)(C(F)(F)F)C1C(=O)O
InChIInChI=1S/C13H16F6O7/c1-4(2)3-5-6(8(20)21)10(24,12(14,15)16)26-11(25,13(17,18)19)7(5)9(22)23/h4-7,24-25H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyROOKPWWOCJQBBK-UHFFFAOYSA-N
MW398.25 g/mol
LogP1.58
Rot. Bonds4

About 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid

2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid (PubChem CID 54277693) has the molecular formula C13H16F6O7 and a molecular weight of 398.25 g/mol. Its IUPAC name is 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
PubChem CID54277693
Molecular FormulaC13H16F6O7
Molecular Weight398.25 g/mol
Exact Mass398.08
IUPAC Name2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
SMILESCC(C)CC1C(C(=O)O)C(O)(C(F)(F)F)OC(O)(C(F)(F)F)C1C(=O)O
InChIInChI=1S/C13H16F6O7/c1-4(2)3-5-6(8(20)21)10(24,12(14,15)16)26-11(25,13(17,18)19)7(5)9(22)23/h4-7,24-25H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyROOKPWWOCJQBBK-UHFFFAOYSA-N
XLogP1.58
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic 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 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid (CID 54277693) is 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid is CC(C)CC1C(C(=O)O)C(O)(C(F)(F)F)OC(O)(C(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
The InChIKey is ROOKPWWOCJQBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O7/c1-4(2)3-5-6(8(20)21)10(24,12(14,15)16)26-11(25,13(17,18)19)7(5)9(22)23/h4-7,24-25H,3H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid has a molecular weight of 398.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid is sourced from PubChem (CID 54277693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).