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

C10H17NO3 — CID 89050126

IUPAC(3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
SMILESC[C@@]12CC[C@@H](CO)N1C(=O)[C@@H](O)CC2
InChIInChI=1S/C10H17NO3/c1-10-4-2-7(6-12)11(10)9(14)8(13)3-5-10/h7-8,12-13H,2-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyDLERTGXHKBJLCX-NRPADANISA-N
MW199.25 g/mol
LogP-0.12
Rot. Bonds1

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

(3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one (PubChem CID 89050126) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
PubChem CID89050126
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
SMILESC[C@@]12CC[C@@H](CO)N1C(=O)[C@@H](O)CC2
InChIInChI=1S/C10H17NO3/c1-10-4-2-7(6-12)11(10)9(14)8(13)3-5-10/h7-8,12-13H,2-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyDLERTGXHKBJLCX-NRPADANISA-N
XLogP-0.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
8a-(Hydroxymethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 101425579
(3R,8S,8aS)-3-ethyl-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134969996
(3R,8aR)-3-(hydroxymethyl)-7,7-dimethyl-8a-(2-methylpropyl)-1,2,3,6-tetrahydroindolizine-5,8-dione
CID 10989245
(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961744
(1R,2S)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961753
6,8-Dihydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 91574859
(8R)-6-hydroxy-2-propan-2-yl-1-azabicyclo[6.3.1]dodecan-11-one
CID 177058014
8-Hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 5257455
(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10560449
(3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10774306
(1S,2R,7R,8S,8aS)-7-butyl-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10966733

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
The IUPAC name of (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one (CID 89050126) is (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one.
What is the SMILES notation for (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
The canonical SMILES for (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one is C[C@@]12CC[C@@H](CO)N1C(=O)[C@@H](O)CC2.
What is the InChIKey of (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
The InChIKey is DLERTGXHKBJLCX-NRPADANISA-N. The full InChI is InChI=1S/C10H17NO3/c1-10-4-2-7(6-12)11(10)9(14)8(13)3-5-10/h7-8,12-13H,2-6H2,1H3/t7-,8-,10-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one?
(3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one has a molecular weight of 199.25 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-hydroxy-3-(hydroxymethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one is sourced from PubChem (CID 89050126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).