[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate

C15H19F5O6 — CID 59310426

IUPAC[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCC1OC(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)C1(C)O
InChIInChI=1S/C15H19F5O6/c1-7(2)10(21)24-6-9-12(5,23)13(16,17)14(25-9,15(18,19)20)26-11(22)8(3)4/h8-9,23H,1,6H2,2-5H3
InChIKeyXHOXXSUIBVXORZ-UHFFFAOYSA-N
MW390.30 g/mol
LogP2.35
Rot. Bonds5

About [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate

[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate (PubChem CID 59310426) has the molecular formula C15H19F5O6 and a molecular weight of 390.30 g/mol. Its IUPAC name is [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate
PubChem CID59310426
Molecular FormulaC15H19F5O6
Molecular Weight390.30 g/mol
Exact Mass390.11
IUPAC Name[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCC1OC(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)C1(C)O
InChIInChI=1S/C15H19F5O6/c1-7(2)10(21)24-6-9-12(5,23)13(16,17)14(25-9,15(18,19)20)26-11(22)8(3)4/h8-9,23H,1,6H2,2-5H3
InChIKeyXHOXXSUIBVXORZ-UHFFFAOYSA-N
XLogP2.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate
CID 59310349
[3-fluoro-3-(fluoromethyl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141277181
[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate
CID 59310403
2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid
CID 87913855
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 22826609
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 122376222
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate
CID 121360429
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
CID 59310433

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate?
The IUPAC name of [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate (CID 59310426) is [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate?
The canonical SMILES for [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate is C=C(C)C(=O)OCC1OC(OC(=O)C(C)C)(C(F)(F)F)C(F)(F)C1(C)O.
What is the InChIKey of [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate?
The InChIKey is XHOXXSUIBVXORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O6/c1-7(2)10(21)24-6-9-12(5,23)13(16,17)14(25-9,15(18,19)20)26-11(22)8(3)4/h8-9,23H,1,6H2,2-5H3.
What are the key properties of [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate?
[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate has a molecular weight of 390.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 59310426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).