2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid

C10H13F3O5 — CID 22348613

IUPAC2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1(O)CC(O)OC(C)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O5/c1-5(7(15)16)9(17)3-6(14)18-8(2,4-9)10(11,12)13/h6,14,17H,1,3-4H2,2H3,(H,15,16)
InChIKeyAUGJVQIDRHLOPU-UHFFFAOYSA-N
MW270.20 g/mol
LogP0.81
Rot. Bonds2

About 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid

2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid (PubChem CID 22348613) has the molecular formula C10H13F3O5 and a molecular weight of 270.20 g/mol. Its IUPAC name is 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid
PubChem CID22348613
Molecular FormulaC10H13F3O5
Molecular Weight270.20 g/mol
Exact Mass270.07
IUPAC Name2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1(O)CC(O)OC(C)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O5/c1-5(7(15)16)9(17)3-6(14)18-8(2,4-9)10(11,12)13/h6,14,17H,1,3-4H2,2H3,(H,15,16)
InChIKeyAUGJVQIDRHLOPU-UHFFFAOYSA-N
XLogP0.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4S)-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-2-ol
CID 118234295
[5-methyl-5-(trifluoromethyl)oxolan-2-yl] 2,2,4-trimethylpentanoate
CID 146492795
(2R,4R,6R)-6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol
CID 98047882
6-(hydroxymethyl)-4,4,6-trimethyloxan-2-ol
CID 86080734
2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
CID 130020923
5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide
CID 175998228
2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid
CID 166769451
carbonic acid;1,1-dichloro-2-methyl-2-(trifluoromethyl)cyclopropane
CID 70402494
3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
[6-cyclohexyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 90946029
adamantane-1,3-diol;2-methylprop-2-enoic acid
CID 53445274
3-hydroxy-3-(trifluoromethyl)cyclopentane-1-carboxylic acid
CID 83915930

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid?
The IUPAC name of 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid (CID 22348613) is 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid is C=C(C(=O)O)C1(O)CC(O)OC(C)(C(F)(F)F)C1.
What is the InChIKey of 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid?
The InChIKey is AUGJVQIDRHLOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O5/c1-5(7(15)16)9(17)3-6(14)18-8(2,4-9)10(11,12)13/h6,14,17H,1,3-4H2,2H3,(H,15,16).
What are the key properties of 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid?
2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid has a molecular weight of 270.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dihydroxy-2-methyl-2-(trifluoromethyl)oxan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 22348613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).