[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

C31H30F22O8 — CID 90946029

IUPAC[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
SMILESC=C(C(=O)OC1(C)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.C=C(C(=O)OC1(C)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C18H19F11O4.C13H11F11O4/c1-9(14(19,20)21)11(30)32-12(2)8-13(17(24,25)26,10-6-4-3-5-7-10)33-16(31,15(12,22)23)18(27,28)29;1-5(9(14,15)16)6(25)27-7(2)4-8(3,12(19,20)21)28-11(26,10(7,17)18)13(22,23)24/h10,31H,1,3-8H2,2H3;26H,1,4H2,2-3H3
InChIKeyAUXXSCIMYXGEST-UHFFFAOYSA-N
MW948.53 g/mol
LogP9.63
Rot. Bonds5

About [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

[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 (PubChem CID 90946029) has the molecular formula C31H30F22O8 and a molecular weight of 948.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90946029
Molecular FormulaC31H30F22O8
Molecular Weight948.53 g/mol
Exact Mass948.16
IUPAC Name[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
SMILESC=C(C(=O)OC1(C)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.C=C(C(=O)OC1(C)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C18H19F11O4.C13H11F11O4/c1-9(14(19,20)21)11(30)32-12(2)8-13(17(24,25)26,10-6-4-3-5-7-10)33-16(31,15(12,22)23)18(27,28)29;1-5(9(14,15)16)6(25)27-7(2)4-8(3,12(19,20)21)28-11(26,10(7,17)18)13(22,23)24/h10,31H,1,3-8H2,2H3;26H,1,4H2,2-3H3
InChIKeyAUXXSCIMYXGEST-UHFFFAOYSA-N
XLogP9.63
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.53
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89153217
[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
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
[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
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 140503309
[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 140503278
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 101166645
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23544897
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate
CID 58105861

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-(trifluoromethyl)prop-2-enoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C(=O)OC1(C)CC(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.C=C(C(=O)OC1(C)CC(C2CCCCC2)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is AUXXSCIMYXGEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F11O4.C13H11F11O4/c1-9(14(19,20)21)11(30)32-12(2)8-13(17(24,25)26,10-6-4-3-5-7-10)33-16(31,15(12,22)23)18(27,28)29;1-5(9(14,15)16)6(25)27-7(2)4-8(3,12(19,20)21)28-11(26,10(7,17)18)13(22,23)24/h10,31H,1,3-8H2,2H3;26H,1,4H2,2-3H3.
What are the key properties of [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?
[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 has a molecular weight of 948.53 g/mol, XLogP of 9.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(trifluoromethyl)prop-2-enoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 90946029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).