(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate

C16H17F3O9 — CID 58445762

IUPAC(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC4(COC(=O)C4)OC3OC12)C(F)(F)F
InChIInChI=1S/C16H17F3O9/c1-3-14(2,16(17,18)19)13(22)26-9-7-8(24-11(9)21)10-12(25-7)28-15(27-10)4-6(20)23-5-15/h7-10,12H,3-5H2,1-2H3
InChIKeyIQYDGHBHSXKUST-UHFFFAOYSA-N
MW410.30 g/mol
LogP0.59
Rot. Bonds3

About (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate

(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58445762) has the molecular formula C16H17F3O9 and a molecular weight of 410.30 g/mol. Its IUPAC name is (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58445762
Molecular FormulaC16H17F3O9
Molecular Weight410.30 g/mol
Exact Mass410.08
IUPAC Name(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC4(COC(=O)C4)OC3OC12)C(F)(F)F
InChIInChI=1S/C16H17F3O9/c1-3-14(2,16(17,18)19)13(22)26-9-7-8(24-11(9)21)10-12(25-7)28-15(27-10)4-6(20)23-5-15/h7-10,12H,3-5H2,1-2H3
InChIKeyIQYDGHBHSXKUST-UHFFFAOYSA-N
XLogP0.59
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58445762) is (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1C(=O)OC2C3OC4(COC(=O)C4)OC3OC12)C(F)(F)F.
What is the InChIKey of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is IQYDGHBHSXKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O9/c1-3-14(2,16(17,18)19)13(22)26-9-7-8(24-11(9)21)10-12(25-7)28-15(27-10)4-6(20)23-5-15/h7-10,12H,3-5H2,1-2H3.
What are the key properties of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 410.30 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58445762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).