(E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one

C20H33NO2 — CID 101351564

IUPAC(E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one
SMILESCC(=O)C/C(C)=C/C[C@@H](C)/C=C1\CN2CCCCC2[C@@](C)(O)C1
InChIInChI=1S/C20H33NO2/c1-15(11-17(3)22)8-9-16(2)12-18-13-20(4,23)19-7-5-6-10-21(19)14-18/h8,12,16,19,23H,5-7,9-11,13-14H2,1-4H3/b15-8+,18-12-/t16-,19?,20+/m1/s1
InChIKeyPPBUINQSZLYENO-YXJNWWCISA-N
MW319.49 g/mol
LogP3.87
Rot. Bonds5

About (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one

(E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one (PubChem CID 101351564) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one.

Molecular Properties

Compound Name(E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one
PubChem CID101351564
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one
SMILESCC(=O)C/C(C)=C/C[C@@H](C)/C=C1\CN2CCCCC2[C@@](C)(O)C1
InChIInChI=1S/C20H33NO2/c1-15(11-17(3)22)8-9-16(2)12-18-13-20(4,23)19-7-5-6-10-21(19)14-18/h8,12,16,19,23H,5-7,9-11,13-14H2,1-4H3/b15-8+,18-12-/t16-,19?,20+/m1/s1
InChIKeyPPBUINQSZLYENO-YXJNWWCISA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one with MolForge

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Related Compounds

(E,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
CID 101173204
(6Z)-6-(4-hydroxy-2-methylpentylidene)-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 91724243
(6Z,8S,8aS)-8-methyl-6-(2-methylpropylidene)-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10987517
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methyloctylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10356275
(E,8Z)-4,7-dimethyl-8-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)oct-4-en-3-ol
CID 91721015
cis-(1R,2R)-1-methyl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 101409360
(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol
CID 177401033
6-(6-hydroxy-2,5-dimethyloctylidene)-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
CID 551111
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
(2S)-2-methyl-3-[(2S)-2-methylpiperidin-1-yl]propanoic acid
CID 98191086
1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 60950466
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylsulfamoyl)propanoic acid
CID 54947383

Frequently Asked Questions

What is the IUPAC name of (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one?
The IUPAC name of (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one (CID 101351564) is (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one.
What is the SMILES notation for (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one?
The canonical SMILES for (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one is CC(=O)C/C(C)=C/C[C@@H](C)/C=C1\CN2CCCCC2[C@@](C)(O)C1.
What is the InChIKey of (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one?
The InChIKey is PPBUINQSZLYENO-YXJNWWCISA-N. The full InChI is InChI=1S/C20H33NO2/c1-15(11-17(3)22)8-9-16(2)12-18-13-20(4,23)19-7-5-6-10-21(19)14-18/h8,12,16,19,23H,5-7,9-11,13-14H2,1-4H3/b15-8+,18-12-/t16-,19?,20+/m1/s1.
What are the key properties of (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one?
(E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one has a molecular weight of 319.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one is sourced from PubChem (CID 101351564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).