[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

C17H25F5O6 — CID 59310422

IUPAC[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)OC(C)(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H25F5O6/c1-8-13(5,6)10(23)26-14(7)9-25-16(15(14,18)19,17(20,21)22)28-11(24)27-12(2,3)4/h8-9H2,1-7H3
InChIKeyLUEVPBBJSLPBLB-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.60
Rot. Bonds4

About [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 59310422) has the molecular formula C17H25F5O6 and a molecular weight of 420.37 g/mol. Its IUPAC name is [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID59310422
Molecular FormulaC17H25F5O6
Molecular Weight420.37 g/mol
Exact Mass420.16
IUPAC Name[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)OC(C)(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H25F5O6/c1-8-13(5,6)10(23)26-14(7)9-25-16(15(14,18)19,17(20,21)22)28-11(24)27-12(2,3)4/h8-9H2,1-7H3
InChIKeyLUEVPBBJSLPBLB-UHFFFAOYSA-N
XLogP4.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 59310422) is [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(OC(=O)OC(C)(C)C)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is LUEVPBBJSLPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F5O6/c1-8-13(5,6)10(23)26-14(7)9-25-16(15(14,18)19,17(20,21)22)28-11(24)27-12(2,3)4/h8-9H2,1-7H3.
What are the key properties of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 420.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59310422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).