6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C20H34F3NO6 — CID 155859448

IUPAC6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2OCCCC2(COCC2CCOCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H33NO4.C2HF3O2/c1-20-12-8-19-7-3-17-18(14-19,6-2-9-23-17)15-22-13-16-4-10-21-11-5-16;3-2(4,5)1(6)7/h16-17H,2-15H2,1H3;(H,6,7)
InChIKeyKFWQVRGRYLXFIG-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.58
Rot. Bonds7

About 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155859448) has the molecular formula C20H34F3NO6 and a molecular weight of 441.49 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155859448
Molecular FormulaC20H34F3NO6
Molecular Weight441.49 g/mol
Exact Mass441.23
IUPAC Name6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2OCCCC2(COCC2CCOCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H33NO4.C2HF3O2/c1-20-12-8-19-7-3-17-18(14-19,6-2-9-23-17)15-22-13-16-4-10-21-11-5-16;3-2(4,5)1(6)7/h16-17H,2-15H2,1H3;(H,6,7)
InChIKeyKFWQVRGRYLXFIG-UHFFFAOYSA-N
XLogP2.58
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828027
2-[[6-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829294
4a-(cyclopropylmethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155829398
6-(cyclopropylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155833627
4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155835051
4a-(oxan-4-ylmethoxymethyl)-6-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155836776
N,N-dimethyl-2-[[6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155837182
4a-(cyclopropylmethoxymethyl)-6-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155841414
4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155847117
4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155848169
4a-(cyclopropylmethoxymethyl)-6-(2-methoxyethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155848350
6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155848514

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155859448) is 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COCCN1CCC2OCCCC2(COCC2CCOCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is KFWQVRGRYLXFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4.C2HF3O2/c1-20-12-8-19-7-3-17-18(14-19,6-2-9-23-17)15-22-13-16-4-10-21-11-5-16;3-2(4,5)1(6)7/h16-17H,2-15H2,1H3;(H,6,7).
What are the key properties of 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 441.49 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).