(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol

C16H29NO — CID 177458382

IUPAC(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
SMILESC[C@@H]1C/C(=C/[C@H](C)CC[C@@H](C)O)CN2CCC[C@@H]12
InChIInChI=1S/C16H29NO/c1-12(6-7-14(3)18)9-15-10-13(2)16-5-4-8-17(16)11-15/h9,12-14,16,18H,4-8,10-11H2,1-3H3/b15-9-/t12-,13-,14-,16+/m1/s1
InChIKeyIGOWIHNQOCQAAD-PUDIHVIMSA-N
MW251.41 g/mol
LogP3.21
Rot. Bonds4

About (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol

(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol (PubChem CID 177458382) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol.

Molecular Properties

Compound Name(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
PubChem CID177458382
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
SMILESC[C@@H]1C/C(=C/[C@H](C)CC[C@@H](C)O)CN2CCC[C@@H]12
InChIInChI=1S/C16H29NO/c1-12(6-7-14(3)18)9-15-10-13(2)16-5-4-8-17(16)11-15/h9,12-14,16,18H,4-8,10-11H2,1-3H3/b15-9-/t12-,13-,14-,16+/m1/s1
InChIKeyIGOWIHNQOCQAAD-PUDIHVIMSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol with MolForge

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Related Compounds

Pumiliotoxin 251D
CID 6440480
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
(6Z,8S,8aS)-6-[(2R)-5-hydroxy-2-methylhexylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13995831
(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
(6Z,8S,8aS)-6-[(E,2R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13995823
(6Z,8S,8aS)-6-(7-hydroxyheptylidene)-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13995836
(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
(8S,8aS,Z)-8-Methyl-6-((R)-2-methylhexylidene)octahydroindolizin-8-ol
CID 5366186
(8S,Z)-6-((2R,E)-6-Hydroxy-2,5-dimethylhept-4-en-1-ylidene)-8-methyloctahydroindolizin-8-ol
CID 91724242
8-Methyl-6-(2-methylhexylidene)-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 551091

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol?
The IUPAC name of (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol (CID 177458382) is (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol.
What is the SMILES notation for (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol?
The canonical SMILES for (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol is C[C@@H]1C/C(=C/[C@H](C)CC[C@@H](C)O)CN2CCC[C@@H]12.
What is the InChIKey of (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol?
The InChIKey is IGOWIHNQOCQAAD-PUDIHVIMSA-N. The full InChI is InChI=1S/C16H29NO/c1-12(6-7-14(3)18)9-15-10-13(2)16-5-4-8-17(16)11-15/h9,12-14,16,18H,4-8,10-11H2,1-3H3/b15-9-/t12-,13-,14-,16+/m1/s1.
What are the key properties of (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol?
(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol has a molecular weight of 251.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol is sourced from PubChem (CID 177458382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).