[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate

C18H23F3O7 — CID 58205870

IUPAC[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate
SMILESCCC(C)(COC1CCOC1=O)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C18H23F3O7/c1-3-16(2,9-26-11-5-7-25-13(11)22)14(23)27-10-4-6-17(18(19,20)21)8-12(10)28-15(17)24/h10-12H,3-9H2,1-2H3
InChIKeyGAOJHHJRKXIIGJ-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.30
Rot. Bonds6

About [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate

[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate (PubChem CID 58205870) has the molecular formula C18H23F3O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate.

Molecular Properties

Compound Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate
PubChem CID58205870
Molecular FormulaC18H23F3O7
Molecular Weight408.37 g/mol
Exact Mass408.14
IUPAC Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate
SMILESCCC(C)(COC1CCOC1=O)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C18H23F3O7/c1-3-16(2,9-26-11-5-7-25-13(11)22)14(23)27-10-4-6-17(18(19,20)21)8-12(10)28-15(17)24/h10-12H,3-9H2,1-2H3
InChIKeyGAOJHHJRKXIIGJ-UHFFFAOYSA-N
XLogP2.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
The IUPAC name of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate (CID 58205870) is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate.
What is the SMILES notation for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
The canonical SMILES for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate is CCC(C)(COC1CCOC1=O)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O.
What is the InChIKey of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
The InChIKey is GAOJHHJRKXIIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O7/c1-3-16(2,9-26-11-5-7-25-13(11)22)14(23)27-10-4-6-17(18(19,20)21)8-12(10)28-15(17)24/h10-12H,3-9H2,1-2H3.
What are the key properties of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate?
[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate has a molecular weight of 408.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate is sourced from PubChem (CID 58205870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).