(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate

C16H23F3O6 — CID 167620947

IUPAC(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate
SMILESCCC(C)(COCC(F)(F)F)C(=O)OCC1CCC2OC(=O)OC2C1
InChIInChI=1S/C16H23F3O6/c1-3-15(2,8-22-9-16(17,18)19)13(20)23-7-10-4-5-11-12(6-10)25-14(21)24-11/h10-12H,3-9H2,1-2H3
InChIKeyVRQJNARCRRJYHB-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.23
Rot. Bonds7

About (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate

(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate (PubChem CID 167620947) has the molecular formula C16H23F3O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate.

Molecular Properties

Compound Name(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate
PubChem CID167620947
Molecular FormulaC16H23F3O6
Molecular Weight368.35 g/mol
Exact Mass368.14
IUPAC Name(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate
SMILESCCC(C)(COCC(F)(F)F)C(=O)OCC1CCC2OC(=O)OC2C1
InChIInChI=1S/C16H23F3O6/c1-3-15(2,8-22-9-16(17,18)19)13(20)23-7-10-4-5-11-12(6-10)25-14(21)24-11/h10-12H,3-9H2,1-2H3
InChIKeyVRQJNARCRRJYHB-UHFFFAOYSA-N
XLogP3.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate?
The IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate (CID 167620947) is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate.
What is the SMILES notation for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate?
The canonical SMILES for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate is CCC(C)(COCC(F)(F)F)C(=O)OCC1CCC2OC(=O)OC2C1.
What is the InChIKey of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate?
The InChIKey is VRQJNARCRRJYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O6/c1-3-15(2,8-22-9-16(17,18)19)13(20)23-7-10-4-5-11-12(6-10)25-14(21)24-11/h10-12H,3-9H2,1-2H3.
What are the key properties of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate?
(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate has a molecular weight of 368.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate is sourced from PubChem (CID 167620947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).