[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

C30H34F22O8 — CID 91193206

IUPAC[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
SMILESCCC(C)(C(=O)OC1(C)CC(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.CCC1(C(F)(F)F)CC(C)(OC(=O)C(C)(CC)C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)O1
InChIInChI=1S/C16H19F11O4.C14H15F11O4/c1-5-9(3,14(19,20)21)8(28)30-10(4)7-11(6-2,15(22,23)24)31-13(29,12(10,17)18)16(25,26)27;1-4-8(2,13(20,21)22)7(26)29-9(3)5-6(10(15,16)17)28-12(27,11(9,18)19)14(23,24)25/h29H,5-7H2,1-4H3;6,27H,4-5H2,1-3H3
InChIKeyCJLKUEMZVYAOBS-UHFFFAOYSA-N
MW940.55 g/mol
LogP9.79
Rot. Bonds7

About [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

[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 (PubChem CID 91193206) has the molecular formula C30H34F22O8 and a molecular weight of 940.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91193206
Molecular FormulaC30H34F22O8
Molecular Weight940.55 g/mol
Exact Mass940.19
IUPAC Name[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
SMILESCCC(C)(C(=O)OC1(C)CC(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.CCC1(C(F)(F)F)CC(C)(OC(=O)C(C)(CC)C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)O1
InChIInChI=1S/C16H19F11O4.C14H15F11O4/c1-5-9(3,14(19,20)21)8(28)30-10(4)7-11(6-2,15(22,23)24)31-13(29,12(10,17)18)16(25,26)27;1-4-8(2,13(20,21)22)7(26)29-9(3)5-6(10(15,16)17)28-12(27,11(9,18)19)14(23,24)25/h29H,5-7H2,1-4H3;6,27H,4-5H2,1-3H3
InChIKeyCJLKUEMZVYAOBS-UHFFFAOYSA-N
XLogP9.79
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.55
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[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
[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
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-fluoro-2-methylbutanoate
CID 58881422
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
[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
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161315794
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205808
[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 140503278
(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C(=O)OC1(C)CC(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.CCC1(C(F)(F)F)CC(C)(OC(=O)C(C)(CC)C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)O1.
What is the InChIKey of [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?
The InChIKey is CJLKUEMZVYAOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F11O4.C14H15F11O4/c1-5-9(3,14(19,20)21)8(28)30-10(4)7-11(6-2,15(22,23)24)31-13(29,12(10,17)18)16(25,26)27;1-4-8(2,13(20,21)22)7(26)29-9(3)5-6(10(15,16)17)28-12(27,11(9,18)19)14(23,24)25/h29H,5-7H2,1-4H3;6,27H,4-5H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 940.55 g/mol, XLogP of 9.79, 7 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-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 is sourced from PubChem (CID 91193206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).