[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate

C16H21F3O4 — CID 58676265

IUPAC[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C16H21F3O4/c1-4-14(2,3)12(20)23-11-6-8-5-9(11)10-7-22-13(21)15(8,10)16(17,18)19/h8-11H,4-7H2,1-3H3
InChIKeyBSAJNLRVXHWAOM-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.10
Rot. Bonds3

About [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate

[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate (PubChem CID 58676265) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
PubChem CID58676265
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C16H21F3O4/c1-4-14(2,3)12(20)23-11-6-8-5-9(11)10-7-22-13(21)15(8,10)16(17,18)19/h8-11H,4-7H2,1-3H3
InChIKeyBSAJNLRVXHWAOM-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate (CID 58676265) is [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21C(F)(F)F.
What is the InChIKey of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
The InChIKey is BSAJNLRVXHWAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O4/c1-4-14(2,3)12(20)23-11-6-8-5-9(11)10-7-22-13(21)15(8,10)16(17,18)19/h8-11H,4-7H2,1-3H3.
What are the key properties of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate has a molecular weight of 334.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58676265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).