(6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol

C19H33NO2 — CID 162874224

IUPAC(6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
SMILESCC[C@@H](O)/C(C)=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1
InChIInChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9-,16-11-/t14-,17-,18+,19+/m1/s1
InChIKeyCUBVJLHFQCEJGM-RIZQECIPSA-N
MW307.48 g/mol
LogP3.28
Rot. Bonds5

About (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol

(6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol (PubChem CID 162874224) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol.

Molecular Properties

Compound Name(6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
PubChem CID162874224
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
SMILESCC[C@@H](O)/C(C)=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1
InChIInChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9-,16-11-/t14-,17-,18+,19+/m1/s1
InChIKeyCUBVJLHFQCEJGM-RIZQECIPSA-N
XLogP3.28
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol with MolForge

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Related Compounds

Pumiliotoxin 251D
CID 6440480
(+)-Allopumiliotoxin 267A
CID 5470308
Pumiliotoxin B
CID 11393144
4-Octene-2,3-diol, 8-((8S,8aS)-hexahydro-8-hydroxy-8-methyl-6(5H)-indolizinylidene)-4,7-dimethyl-, (2R,3R,4E,7R,8Z)-
CID 6437355
Pumiliotoxin A
CID 10979740
8-Indolizinol, octahydro-6-(6-hydroxy-2,5-dimethyl-4-octenylidene)-8-methyl-, (8S-(6Z(2S*,4E,6R*),8-alpha,8a-beta))-
CID 6434971
(6E,7R,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
CID 11046066
(6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
CID 11461473
(6Z,8S,8aS)-6-[(2R)-5-hydroxy-2-methylhexylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13995831
(+)-Allopumiliotoxin 339B
CID 6442501
(6Z,8S,8aS)-6-[(2R)-4-hydroxy-2-methylbutylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13921284
(6Z,8S,8aS)-6-[(2S)-4-hydroxy-2-methylbutylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13921285

Frequently Asked Questions

What is the IUPAC name of (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol?
The IUPAC name of (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol (CID 162874224) is (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol.
What is the SMILES notation for (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol?
The canonical SMILES for (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol is CC[C@@H](O)/C(C)=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1.
What is the InChIKey of (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol?
The InChIKey is CUBVJLHFQCEJGM-RIZQECIPSA-N. The full InChI is InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9-,16-11-/t14-,17-,18+,19+/m1/s1.
What are the key properties of (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol?
(6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol has a molecular weight of 307.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8S,8aS)-6-[(Z,2R,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol is sourced from PubChem (CID 162874224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).