(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C17H25NO2S — CID 97379622

IUPAC(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccsc1)C2
InChIInChI=1S/C17H25NO2S/c1-2-8-19-14-17-6-3-9-20-16(17)4-7-18(13-17)11-15-5-10-21-12-15/h2,5,10,12,16H,1,3-4,6-9,11,13-14H2/t16-,17+/m0/s1
InChIKeyFUPRJKLIKGQBKZ-DLBZAZTESA-N
MW307.46 g/mol
LogP3.32
Rot. Bonds6

About (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97379622) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97379622
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccsc1)C2
InChIInChI=1S/C17H25NO2S/c1-2-8-19-14-17-6-3-9-20-16(17)4-7-18(13-17)11-15-5-10-21-12-15/h2,5,10,12,16H,1,3-4,6-9,11,13-14H2/t16-,17+/m0/s1
InChIKeyFUPRJKLIKGQBKZ-DLBZAZTESA-N
XLogP3.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131651583
(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
4a-(cyclopropylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155850027
(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
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
6-[(1-methylpyrazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171685977
(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842967
6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131645023
(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98816463
[(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
(4aS,8aR)-6-(cyclopropylmethyl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364138
(4aS,8aS)-4a-(pyridin-2-ylmethoxymethyl)-6-(thiophen-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364156

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (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) is (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is C=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccsc1)C2.
What is the InChIKey of (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is FUPRJKLIKGQBKZ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-8-19-14-17-6-3-9-20-16(17)4-7-18(13-17)11-15-5-10-21-12-15/h2,5,10,12,16H,1,3-4,6-9,11,13-14H2/t16-,17+/m0/s1.
What are the key properties of (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 307.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97379622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).