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

C20H32F3NO5 — CID 155861319

IUPAC6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC=CCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31NO3.C2HF3O2/c1-2-9-21-15-18-7-3-10-22-17(18)4-8-19(14-18)13-16-5-11-20-12-6-16;3-2(4,5)1(6)7/h2,16-17H,1,3-15H2;(H,6,7)
InChIKeyYKDXWZVWFYBRNV-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.12
Rot. Bonds6

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

6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155861319) has the molecular formula C20H32F3NO5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155861319
Molecular FormulaC20H32F3NO5
Molecular Weight423.47 g/mol
Exact Mass423.22
IUPAC Name6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC=CCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31NO3.C2HF3O2/c1-2-9-21-15-18-7-3-10-22-17(18)4-8-19(14-18)13-16-5-11-20-12-6-16;3-2(4,5)1(6)7/h2,16-17H,1,3-15H2;(H,6,7)
InChIKeyYKDXWZVWFYBRNV-UHFFFAOYSA-N
XLogP3.12
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155861319) is 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-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-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is C=CCOCC12CCCOC1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is YKDXWZVWFYBRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3.C2HF3O2/c1-2-9-21-15-18-7-3-10-22-17(18)4-8-19(14-18)13-16-5-11-20-12-6-16;3-2(4,5)1(6)7/h2,16-17H,1,3-15H2;(H,6,7).
What are the key properties of 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 423.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-ylmethyl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).