3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione

C19H20F3NO6 — CID 20749378

IUPAC3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione
SMILESCOCCOCc1c(C(O)=C2C(=O)C3CCC(C3)C2=O)ccc(C(F)(F)F)[n+]1[O-]
InChIInChI=1S/C19H20F3NO6/c1-28-6-7-29-9-13-12(4-5-14(23(13)27)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3
InChIKeyRZSYOHVKGYVRBZ-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.34
Rot. Bonds6

About 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione

3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 20749378) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione
PubChem CID20749378
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione
SMILESCOCCOCc1c(C(O)=C2C(=O)C3CCC(C3)C2=O)ccc(C(F)(F)F)[n+]1[O-]
InChIInChI=1S/C19H20F3NO6/c1-28-6-7-29-9-13-12(4-5-14(23(13)27)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3
InChIKeyRZSYOHVKGYVRBZ-UHFFFAOYSA-N
XLogP2.34
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59428277
5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
CID 162584326
4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 163959703
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 20749431
N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide
CID 20749446
2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione
CID 18755551
3-[6-(2-methoxyethoxymethyl)-5-(trifluoromethyl)pyridine-2-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 143062544
3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59492080
3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
CID 90697258
5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one
CID 142795634
N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide
CID 11294441

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione (CID 20749378) is 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione is COCCOCc1c(C(O)=C2C(=O)C3CCC(C3)C2=O)ccc(C(F)(F)F)[n+]1[O-].
What is the InChIKey of 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is RZSYOHVKGYVRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-28-6-7-29-9-13-12(4-5-14(23(13)27)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3.
What are the key properties of 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 415.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 20749378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).