1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate

C17H21F3O6 — CID 58825975

IUPAC1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C
InChIInChI=1S/C17H21F3O6/c1-6-10-4-8(3-9(10)5-21)11(6)13-12(14(22)26-15(13)23)7(2)25-16(24)17(18,19)20/h6-13,21H,3-5H2,1-2H3
InChIKeyABZIVTOIJSHOIX-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.70
Rot. Bonds4

About 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate

1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 58825975) has the molecular formula C17H21F3O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID58825975
Molecular FormulaC17H21F3O6
Molecular Weight378.34 g/mol
Exact Mass378.13
IUPAC Name1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C
InChIInChI=1S/C17H21F3O6/c1-6-10-4-8(3-9(10)5-21)11(6)13-12(14(22)26-15(13)23)7(2)25-16(24)17(18,19)20/h6-13,21H,3-5H2,1-2H3
InChIKeyABZIVTOIJSHOIX-UHFFFAOYSA-N
XLogP1.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate (CID 58825975) is 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)C1C(=O)OC(=O)C1C1C2CC(CO)C(C2)C1C.
What is the InChIKey of 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is ABZIVTOIJSHOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O6/c1-6-10-4-8(3-9(10)5-21)11(6)13-12(14(22)26-15(13)23)7(2)25-16(24)17(18,19)20/h6-13,21H,3-5H2,1-2H3.
What are the key properties of 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 378.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 58825975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).