(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one

C9H15NO2 — CID 10997449

IUPAC(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESC[C@]1(O)CCC(=O)N2CCC[C@H]21
InChIInChI=1S/C9H15NO2/c1-9(12)5-4-8(11)10-6-2-3-7(9)10/h7,12H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyMLDPXHGIRJSRIL-CBAPKCEASA-N
MW169.22 g/mol
LogP0.52
Rot. Bonds

About (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one

(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (PubChem CID 10997449) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
PubChem CID10997449
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESC[C@]1(O)CCC(=O)N2CCC[C@H]21
InChIInChI=1S/C9H15NO2/c1-9(12)5-4-8(11)10-6-2-3-7(9)10/h7,12H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyMLDPXHGIRJSRIL-CBAPKCEASA-N
XLogP0.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5(1H)-Indolizinone, hexahydro-8-hydroxy-, (8R,8aS)-(9CI)
CID 11051886
8-Hydroxy-5-indolizidinone
CID 72969522
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
(8r,8Ar)-8-hydroxy-5-indolizidinone
CID 15308054
8a-Hydroxy-1-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 85741807
(8R,8aR)-8a-hydroxy-8-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101002229
8a-(Hydroxymethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 101425579
(8R,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10678719
(8S,8aS)-8-methyl-8-trimethylsilyloxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10922710
(8S,8aS)-6-diethoxyphosphoryl-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10946672
(8R,8aS)-8-methyl-8-trimethylsilyloxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11128456
(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961744

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The IUPAC name of (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (CID 10997449) is (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The canonical SMILES for (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is C[C@]1(O)CCC(=O)N2CCC[C@H]21.
What is the InChIKey of (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The InChIKey is MLDPXHGIRJSRIL-CBAPKCEASA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(12)5-4-8(11)10-6-2-3-7(9)10/h7,12H,2-6H2,1H3/t7-,9-/m0/s1.
What are the key properties of (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one has a molecular weight of 169.22 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 10997449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).