5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one

C15H27NO3 — CID 10989312

IUPAC5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESCCCCCCC1CCC(CO)C2(O)CCC(=O)N12
InChIInChI=1S/C15H27NO3/c1-2-3-4-5-6-13-8-7-12(11-17)15(19)10-9-14(18)16(13)15/h12-13,17,19H,2-11H2,1H3
InChIKeyOAOODJQAZKEJAD-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.04
Rot. Bonds6

About 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one

5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one (PubChem CID 10989312) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one.

Molecular Properties

Compound Name5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
PubChem CID10989312
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESCCCCCCC1CCC(CO)C2(O)CCC(=O)N12
InChIInChI=1S/C15H27NO3/c1-2-3-4-5-6-13-8-7-12(11-17)15(19)10-9-14(18)16(13)15/h12-13,17,19H,2-11H2,1H3
InChIKeyOAOODJQAZKEJAD-UHFFFAOYSA-N
XLogP2.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 85303594
(8S,8aR)-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10726184
(8S,8aS)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10749651
(8R,8aS)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10773453
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
(8R,8aR)-8a-hydroxy-8-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101002229
(8R,8aS)-8-(hydroxymethyl)-7,7-dimethyl-1,2,5,6,8,8a-hexahydroindolizin-3-one
CID 130963611
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131003933
(8S,8aR)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131042209
(6S,7S,8S,8aS)-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H)-one monohydrate
CID 139080075
1-(5-Hydroxy-7-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl)ethanone
CID 57245572
7-(hydroxymethyl)-3,6-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59739744

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The IUPAC name of 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one (CID 10989312) is 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one.
What is the SMILES notation for 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The canonical SMILES for 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one is CCCCCCC1CCC(CO)C2(O)CCC(=O)N12.
What is the InChIKey of 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The InChIKey is OAOODJQAZKEJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-3-4-5-6-13-8-7-12(11-17)15(19)10-9-14(18)16(13)15/h12-13,17,19H,2-11H2,1H3.
What are the key properties of 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one has a molecular weight of 269.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one is sourced from PubChem (CID 10989312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).