[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

C72H100F32O16 — CID 90976326

IUPAC[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
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(C)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(CC)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(CC)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C21H30F8O4.C20H28F8O4.C16H22F8O4.C15H20F8O4/c1-5-15(3,4)14(30)32-16(6-2)12-17(20(24,25)26,13-10-8-7-9-11-13)33-19(31,18(16,22)23)21(27,28)29;1-5-14(2,3)13(29)31-15(4)11-16(19(23,24)25,12-9-7-6-8-10-12)32-18(30,17(15,21)22)20(26,27)28;1-6-10(3,4)9(25)27-12(7-2)8-11(5,15(19,20)21)28-14(26,13(12,17)18)16(22,23)24;1-6-9(2,3)8(24)26-10(4)7-11(5,14(18,19)20)27-13(25,12(10,16)17)15(21,22)23/h13,31H,5-12H2,1-4H3;12,30H,5-11H2,1-4H3;26H,6-8H2,1-5H3;25H,6-7H2,1-5H3
InChIKeyNRXNVBYZRQTBAJ-UHFFFAOYSA-N
MW1829.51 g/mol
LogP21.31
Rot. Bonds16

About [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

[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 (PubChem CID 90976326) has the molecular formula C72H100F32O16 and a molecular weight of 1829.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90976326
Molecular FormulaC72H100F32O16
Molecular Weight1829.51 g/mol
Exact Mass1828.65
IUPAC Name[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
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(C)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(CC)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(CC)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C21H30F8O4.C20H28F8O4.C16H22F8O4.C15H20F8O4/c1-5-15(3,4)14(30)32-16(6-2)12-17(20(24,25)26,13-10-8-7-9-11-13)33-19(31,18(16,22)23)21(27,28)29;1-5-14(2,3)13(29)31-15(4)11-16(19(23,24)25,12-9-7-6-8-10-12)32-18(30,17(15,21)22)20(26,27)28;1-6-10(3,4)9(25)27-12(7-2)8-11(5,15(19,20)21)28-14(26,13(12,17)18)16(22,23)24;1-6-9(2,3)8(24)26-10(4)7-11(5,14(18,19)20)27-13(25,12(10,16)17)15(21,22)23/h13,31H,5-12H2,1-4H3;12,30H,5-11H2,1-4H3;26H,6-8H2,1-5H3;25H,6-7H2,1-5H3
InChIKeyNRXNVBYZRQTBAJ-UHFFFAOYSA-N
XLogP21.31
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001829.51
LogP ≤ 521.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [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 with MolForge

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

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Related Compounds

[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-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-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 140503278
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161315794
[3,3-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
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-fluoro-2-methylbutanoate
CID 58881422
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 140503309
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
CID 123818248
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476
[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 121274478

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)C(=O)OC1(C)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(C)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(CC)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1(CC)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [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?
The InChIKey is NRXNVBYZRQTBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F8O4.C20H28F8O4.C16H22F8O4.C15H20F8O4/c1-5-15(3,4)14(30)32-16(6-2)12-17(20(24,25)26,13-10-8-7-9-11-13)33-19(31,18(16,22)23)21(27,28)29;1-5-14(2,3)13(29)31-15(4)11-16(19(23,24)25,12-9-7-6-8-10-12)32-18(30,17(15,21)22)20(26,27)28;1-6-10(3,4)9(25)27-12(7-2)8-11(5,15(19,20)21)28-14(26,13(12,17)18)16(22,23)24;1-6-9(2,3)8(24)26-10(4)7-11(5,14(18,19)20)27-13(25,12(10,16)17)15(21,22)23/h13,31H,5-12H2,1-4H3;12,30H,5-11H2,1-4H3;26H,6-8H2,1-5H3;25H,6-7H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 1829.51 g/mol, XLogP of 21.31, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90976326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).