(4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine

C20H33NO2 — CID 11109982

IUPAC(4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]2OC(C)(C)OC[C@@H]2N1C
InChIInChI=1S/C20H33NO2/c1-5-6-7-8-9-10-11-12-13-17-14-15-19-18(21(17)4)16-22-20(2,3)23-19/h8-13,17-19H,5-7,14-16H2,1-4H3/b9-8+,11-10+,13-12+/t17-,18+,19-/m1/s1
InChIKeyZXEDUUHOHDVHKG-WKJMZEHESA-N
MW319.49 g/mol
LogP4.46
Rot. Bonds6

About (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine

(4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine (PubChem CID 11109982) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine.

Molecular Properties

Compound Name(4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
PubChem CID11109982
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]2OC(C)(C)OC[C@@H]2N1C
InChIInChI=1S/C20H33NO2/c1-5-6-7-8-9-10-11-12-13-17-14-15-19-18(21(17)4)16-22-20(2,3)23-19/h8-13,17-19H,5-7,14-16H2,1-4H3/b9-8+,11-10+,13-12+/t17-,18+,19-/m1/s1
InChIKeyZXEDUUHOHDVHKG-WKJMZEHESA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

(-)-Pictamine
CID 6918623
Clavepictine A
CID 10383079
[(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 15460017
[(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 134979430
[(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 6442775
(4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate
CID 78422598
(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 10712789
(3R,4S,6S,9aS)-3-(methoxymethoxy)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 10947214
tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 11166505
[(4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 21774336
(6-deca-1,3-dienyl-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl) acetate
CID 73836240
[(3R,4S,6S)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
CID 100992865

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine?
The IUPAC name of (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine (CID 11109982) is (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine.
What is the SMILES notation for (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine?
The canonical SMILES for (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine is CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]2OC(C)(C)OC[C@@H]2N1C.
What is the InChIKey of (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine?
The InChIKey is ZXEDUUHOHDVHKG-WKJMZEHESA-N. The full InChI is InChI=1S/C20H33NO2/c1-5-6-7-8-9-10-11-12-13-17-14-15-19-18(21(17)4)16-22-20(2,3)23-19/h8-13,17-19H,5-7,14-16H2,1-4H3/b9-8+,11-10+,13-12+/t17-,18+,19-/m1/s1.
What are the key properties of (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine?
(4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine has a molecular weight of 319.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aR)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2,2,5-trimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine is sourced from PubChem (CID 11109982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).