(4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C16H25NO3 — CID 97379525

IUPAC(4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCOC[C@@]12CCCO[C@H]1CCN(Cc1ccco1)C2
InChIInChI=1S/C16H25NO3/c1-2-18-13-16-7-4-10-20-15(16)6-8-17(12-16)11-14-5-3-9-19-14/h3,5,9,15H,2,4,6-8,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyXKBHRIAJUFNVCY-HOTGVXAUSA-N
MW279.38 g/mol
LogP2.69
Rot. Bonds5

About (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97379525) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97379525
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCOC[C@@]12CCCO[C@H]1CCN(Cc1ccco1)C2
InChIInChI=1S/C16H25NO3/c1-2-18-13-16-7-4-10-20-15(16)6-8-17(12-16)11-14-5-3-9-19-14/h3,5,9,15H,2,4,6-8,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyXKBHRIAJUFNVCY-HOTGVXAUSA-N
XLogP2.69
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,8aS)-6-(furan-2-ylmethyl)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379448
2-[[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97379683
6-(furan-2-ylmethyl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131651459
6-(furan-2-ylmethyl)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 134074559
(4aS,8aS)-6-(furan-2-ylmethyl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364152
4a-(cyclopropylmethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155859538
4a-(ethoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131640960
6-[(5-methylfuran-2-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131656816
4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657578
4a-(ethoxymethyl)-6-(thiophen-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845411
4a-(ethoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832725
(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364166

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97379525) is (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is CCOC[C@@]12CCCO[C@H]1CCN(Cc1ccco1)C2.
What is the InChIKey of (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is XKBHRIAJUFNVCY-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-18-13-16-7-4-10-20-15(16)6-8-17(12-16)11-14-5-3-9-19-14/h3,5,9,15H,2,4,6-8,10-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 279.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97379525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).