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

C17H31NO3 — CID 131657578

IUPAC4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCOCC12CCCOC1CCN(CC1CCOCC1)C2
InChIInChI=1S/C17H31NO3/c1-2-19-14-17-7-3-9-21-16(17)4-8-18(13-17)12-15-5-10-20-11-6-15/h15-16H,2-14H2,1H3
InChIKeyFXKMOSYEZHUKCQ-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.32
Rot. Bonds5

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

4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 131657578) has the molecular formula C17H31NO3 and a molecular weight of 297.44 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.

Molecular Properties

Compound Name4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID131657578
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCOCC12CCCOC1CCN(CC1CCOCC1)C2
InChIInChI=1S/C17H31NO3/c1-2-19-14-17-7-3-9-21-16(17)4-8-18(13-17)12-15-5-10-20-11-6-15/h15-16H,2-14H2,1H3
InChIKeyFXKMOSYEZHUKCQ-UHFFFAOYSA-N
XLogP2.32
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 131657578) is 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
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?
The canonical SMILES for 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is CCOCC12CCCOC1CCN(CC1CCOCC1)C2.
What is the InChIKey of 4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is FXKMOSYEZHUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-19-14-17-7-3-9-21-16(17)4-8-18(13-17)12-15-5-10-20-11-6-15/h15-16H,2-14H2,1H3.
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?
4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 297.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 131657578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).