[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C19H23F6NO8 — CID 155841898

IUPAC[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC12CCCOC1CCN(C(=O)c1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO4.2C2HF3O2/c1-18-11-15-5-2-7-20-13(15)3-6-16(10-15)14(17)12-4-8-19-9-12;2*3-2(4,5)1(6)7/h4,8-9,13H,2-3,5-7,10-11H2,1H3;2*(H,6,7)
InChIKeyGOWIWCDVJJYYGP-UHFFFAOYSA-N
MW507.38 g/mol
LogP3.20
Rot. Bonds3

About [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841898) has the molecular formula C19H23F6NO8 and a molecular weight of 507.38 g/mol. Its IUPAC name is [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841898
Molecular FormulaC19H23F6NO8
Molecular Weight507.38 g/mol
Exact Mass507.13
IUPAC Name[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC12CCCOC1CCN(C(=O)c1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO4.2C2HF3O2/c1-18-11-15-5-2-7-20-13(15)3-6-16(10-15)14(17)12-4-8-19-9-12;2*3-2(4,5)1(6)7/h4,8-9,13H,2-3,5-7,10-11H2,1H3;2*(H,6,7)
InChIKeyGOWIWCDVJJYYGP-UHFFFAOYSA-N
XLogP3.20
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[(4aR,8aS)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97387427
[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 97363235
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97363240
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 131660194
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379498
[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97363072
[(4aS,8aS)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97364180
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 131660294
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 131648914
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 131691219
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363120
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-quinolin-3-ylmethanone
CID 97363098

Frequently Asked Questions

What is the IUPAC name of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155841898) is [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) is COCC12CCCOC1CCN(C(=O)c1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GOWIWCDVJJYYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.2C2HF3O2/c1-18-11-15-5-2-7-20-13(15)3-6-16(10-15)14(17)12-4-8-19-9-12;2*3-2(4,5)1(6)7/h4,8-9,13H,2-3,5-7,10-11H2,1H3;2*(H,6,7).
What are the key properties of [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).