[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate

C31H36F20O8 — CID 90828704

IUPAC[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)C(O)C1(F)F.CCC(C)C(=O)OC1(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C(F)(F)C(O)C1(F)F
InChIInChI=1S/C18H22F10O4.C13H14F10O4/c1-3-9(2)11(29)31-16(18(26,27)28)15(21,22)12(30)14(19,20)13(32-16,17(23,24)25)10-7-5-4-6-8-10;1-4-5(2)6(24)26-11(13(21,22)23)10(16,17)7(25)9(14,15)8(3,27-11)12(18,19)20/h9-10,12,30H,3-8H2,1-2H3;5,7,25H,4H2,1-3H3
InChIKeyFJYROCSEABXKQA-UHFFFAOYSA-N
MW916.58 g/mol
LogP9.19
Rot. Bonds7

About [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate

[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate (PubChem CID 90828704) has the molecular formula C31H36F20O8 and a molecular weight of 916.58 g/mol. Its IUPAC name is [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
PubChem CID90828704
Molecular FormulaC31H36F20O8
Molecular Weight916.58 g/mol
Exact Mass916.21
IUPAC Name[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)C(O)C1(F)F.CCC(C)C(=O)OC1(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C(F)(F)C(O)C1(F)F
InChIInChI=1S/C18H22F10O4.C13H14F10O4/c1-3-9(2)11(29)31-16(18(26,27)28)15(21,22)12(30)14(19,20)13(32-16,17(23,24)25)10-7-5-4-6-8-10;1-4-5(2)6(24)26-11(13(21,22)23)10(16,17)7(25)9(14,15)8(3,27-11)12(18,19)20/h9-10,12,30H,3-8H2,1-2H3;5,7,25H,4H2,1-3H3
InChIKeyFJYROCSEABXKQA-UHFFFAOYSA-N
XLogP9.19
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.58
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate with MolForge

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Related Compounds

[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 140503309
[4-cyclohexyl-6-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[4-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[4-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[4,6-dicyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[6-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 162049168
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 88981389
[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate
CID 91079597
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
CID 172693361
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
CID 122644604
(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate
CID 58901028

Frequently Asked Questions

What is the IUPAC name of [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate?
The IUPAC name of [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate (CID 90828704) is [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate?
The canonical SMILES for [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC1(C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)C(O)C1(F)F.CCC(C)C(=O)OC1(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C(F)(F)C(O)C1(F)F.
What is the InChIKey of [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate?
The InChIKey is FJYROCSEABXKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F10O4.C13H14F10O4/c1-3-9(2)11(29)31-16(18(26,27)28)15(21,22)12(30)14(19,20)13(32-16,17(23,24)25)10-7-5-4-6-8-10;1-4-5(2)6(24)26-11(13(21,22)23)10(16,17)7(25)9(14,15)8(3,27-11)12(18,19)20/h9-10,12,30H,3-8H2,1-2H3;5,7,25H,4H2,1-3H3.
What are the key properties of [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate?
[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate has a molecular weight of 916.58 g/mol, XLogP of 9.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 90828704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).