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

C18H30F3NO5 — CID 155848169

IUPAC4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29NO3.C2HF3O2/c1-18-13-16-6-2-8-20-15(16)3-7-17(12-16)11-14-4-9-19-10-5-14;3-2(4,5)1(6)7/h14-15H,2-13H2,1H3;(H,6,7)
InChIKeyQIZBJBXVJCVKJX-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.56
Rot. Bonds4

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

4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155848169) has the molecular formula C18H30F3NO5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4a-(methoxymethyl)-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-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155848169
Molecular FormulaC18H30F3NO5
Molecular Weight397.43 g/mol
Exact Mass397.21
IUPAC Name4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29NO3.C2HF3O2/c1-18-13-16-6-2-8-20-15(16)3-7-17(12-16)11-14-4-9-19-10-5-14;3-2(4,5)1(6)7/h14-15H,2-13H2,1H3;(H,6,7)
InChIKeyQIZBJBXVJCVKJX-UHFFFAOYSA-N
XLogP2.56
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4a-(methoxymethyl)-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-(methoxymethyl)-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-(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) is 4a-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(methoxymethyl)-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 QIZBJBXVJCVKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3.C2HF3O2/c1-18-13-16-6-2-8-20-15(16)3-7-17(12-16)11-14-4-9-19-10-5-14;3-2(4,5)1(6)7/h14-15H,2-13H2,1H3;(H,6,7).
What are the key properties of 4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(methoxymethyl)-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 397.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(methoxymethyl)-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 155848169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).