[3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate

C26H22F22O8 — CID 91616399

IUPAC[3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CC(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.C=C(C(=O)OC1(C)CC(CC)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C14H13F11O4.C12H9F11O4/c1-4-9(13(20,21)22)5-8(3,28-7(26)6(2)10(15,16)17)11(18,19)12(27,29-9)14(23,24)25;1-4(8(13,14)15)6(24)27-7(2)3-5(9(16,17)18)26-11(25,10(7,19)20)12(21,22)23/h27H,2,4-5H2,1,3H3;5,25H,1,3H2,2H3
InChIKeyWNNPMXHAZAAVBF-UHFFFAOYSA-N
MW880.41 g/mol
LogP8.07
Rot. Bonds5

About [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-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-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 91616399) has the molecular formula C26H22F22O8 and a molecular weight of 880.41 g/mol. Its IUPAC name is [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID91616399
Molecular FormulaC26H22F22O8
Molecular Weight880.41 g/mol
Exact Mass880.10
IUPAC Name[3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CC(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.C=C(C(=O)OC1(C)CC(CC)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C14H13F11O4.C12H9F11O4/c1-4-9(13(20,21)22)5-8(3,28-7(26)6(2)10(15,16)17)11(18,19)12(27,29-9)14(23,24)25;1-4(8(13,14)15)6(24)27-7(2)3-5(9(16,17)18)26-11(25,10(7,19)20)12(21,22)23/h27H,2,4-5H2,1,3H3;5,25H,1,3H2,2H3
InChIKeyWNNPMXHAZAAVBF-UHFFFAOYSA-N
XLogP8.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.41
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 91193206
[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
[4-cyclohexyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-cyclohexyl-3,3-difluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-cyclohexyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-cyclohexyl-4-ethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4,6-diethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-ethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-ethyl-3,3-difluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 161029876
6-cyclohexyl-3,3-difluoro-2,4,6-tris(trifluoromethyl)oxane-2,4-diol;4-cyclohexyl-6-ethyl-3,3-difluoro-2,6-bis(trifluoromethyl)oxane-2,4-diol;4,6-dicyclohexyl-3,3-difluoro-2,6-bis(trifluoromethyl)oxane-2,4-diol;3,3-difluoro-6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol;3,3-difluoro-2,4,6-tris(trifluoromethyl)oxane-2,4-diol;6-ethyl-3,3-difluoro-2,4,6-tris(trifluoromethyl)oxane-2,4-diol
CID 161042521
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89153217
[4-cyclohexyl-6-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-(trifluoromethyl)prop-2-enoate;[3,3,5,5-tetrafluoro-4-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 90930060
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-fluoro-2-methylbutanoate
CID 58881422
[6-cyclohexyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[6-cyclohexyl-4-ethyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate;[4-ethyl-3,3-difluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 90976326
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate (CID 91616399) is [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CC(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.C=C(C(=O)OC1(C)CC(CC)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.
What is the InChIKey of [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is WNNPMXHAZAAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F11O4.C12H9F11O4/c1-4-9(13(20,21)22)5-8(3,28-7(26)6(2)10(15,16)17)11(18,19)12(27,29-9)14(23,24)25;1-4(8(13,14)15)6(24)27-7(2)3-5(9(16,17)18)26-11(25,10(7,19)20)12(21,22)23/h27H,2,4-5H2,1,3H3;5,25H,1,3H2,2H3.
What are the key properties of [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-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-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 880.41 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[6-ethyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 91616399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).