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

C19H32F3NO5 — CID 155847117

IUPAC4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31NO3.C2HF3O2/c1-2-19-14-17-7-3-9-21-16(17)4-8-18(13-17)12-15-5-10-20-11-6-15;3-2(4,5)1(6)7/h15-16H,2-14H2,1H3;(H,6,7)
InChIKeyHHHJMEYPSRZYNR-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.95
Rot. Bonds5

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

4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155847117) has the molecular formula C19H32F3NO5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155847117
Molecular FormulaC19H32F3NO5
Molecular Weight411.46 g/mol
Exact Mass411.22
IUPAC Name4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31NO3.C2HF3O2/c1-2-19-14-17-7-3-9-21-16(17)4-8-18(13-17)12-15-5-10-20-11-6-15;3-2(4,5)1(6)7/h15-16H,2-14H2,1H3;(H,6,7)
InChIKeyHHHJMEYPSRZYNR-UHFFFAOYSA-N
XLogP2.95
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is CCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HHHJMEYPSRZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3.C2HF3O2/c1-2-19-14-17-7-3-9-21-16(17)4-8-18(13-17)12-15-5-10-20-11-6-15;3-2(4,5)1(6)7/h15-16H,2-14H2,1H3;(H,6,7).
What are the key properties of 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 411.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).