4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride

C12H22ClNO2 — CID 155849853

IUPAC4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride
SMILESC=CCOCC12CCCOC1CCNC2.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-2-7-14-10-12-5-3-8-15-11(12)4-6-13-9-12;/h2,11,13H,1,3-10H2;1H
InChIKeySUYAJUJLFPYNGM-UHFFFAOYSA-N
MW247.77 g/mol
LogP1.77
Rot. Bonds4

About 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride

4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride (PubChem CID 155849853) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride.

Molecular Properties

Compound Name4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride
PubChem CID155849853
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Name4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride
SMILESC=CCOCC12CCCOC1CCNC2.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-2-7-14-10-12-5-3-8-15-11(12)4-6-13-9-12;/h2,11,13H,1,3-10H2;1H
InChIKeySUYAJUJLFPYNGM-UHFFFAOYSA-N
XLogP1.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride with MolForge

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Related Compounds

4a-(oxan-4-ylmethoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 131638253
(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363711
4a-(cyclopropylmethoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155835166
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379675
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363705
(4aS,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810614
(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363687
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
(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379622
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379626
[(4aS,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97363632
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379636

Frequently Asked Questions

What is the IUPAC name of 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride?
The IUPAC name of 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride (CID 155849853) is 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride.
What is the SMILES notation for 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride?
The canonical SMILES for 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride is C=CCOCC12CCCOC1CCNC2.Cl.
What is the InChIKey of 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride?
The InChIKey is SUYAJUJLFPYNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2.ClH/c1-2-7-14-10-12-5-3-8-15-11(12)4-6-13-9-12;/h2,11,13H,1,3-10H2;1H.
What are the key properties of 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride?
4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride has a molecular weight of 247.77 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(prop-2-enoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine;hydrochloride is sourced from PubChem (CID 155849853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).