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

C10H17NO3 — CID 11008929

IUPAC(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESC[C@]1(O)CCC(=O)N2[C@H](CO)CC[C@H]21
InChIInChI=1S/C10H17NO3/c1-10(14)5-4-9(13)11-7(6-12)2-3-8(10)11/h7-8,12,14H,2-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyJGEQRRKKSGHWOG-NRPADANISA-N
MW199.25 g/mol
LogP-0.12
Rot. Bonds1

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

(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (PubChem CID 11008929) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
PubChem CID11008929
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESC[C@]1(O)CCC(=O)N2[C@H](CO)CC[C@H]21
InChIInChI=1S/C10H17NO3/c1-10(14)5-4-9(13)11-7(6-12)2-3-8(10)11/h7-8,12,14H,2-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyJGEQRRKKSGHWOG-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,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one with MolForge

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Related Compounds

5(1H)-Indolizinone, hexahydro-8-hydroxy-, (8R,8aS)-(9CI)
CID 11051886
8-Hydroxy-5-indolizidinone
CID 72969522
(8r,8Ar)-8-hydroxy-5-indolizidinone
CID 15308054
8a-(Hydroxymethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 101425579
(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134853765
(3R,8S,8aS)-3-ethyl-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134969996
(8R,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10678719
(8S,8aS)-8-hydroxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 10997449
methyl 8-hydroxy-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 13711178
6-(2-carboxyethyl)-8-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 20195987
7-(hydroxymethyl)-3,6-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59739744
(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 (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The IUPAC name of (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (CID 11008929) is (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The canonical SMILES for (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is C[C@]1(O)CCC(=O)N2[C@H](CO)CC[C@H]21.
What is the InChIKey of (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The InChIKey is JGEQRRKKSGHWOG-NRPADANISA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(14)5-4-9(13)11-7(6-12)2-3-8(10)11/h7-8,12,14H,2-6H2,1H3/t7-,8-,10-/m0/s1.
What are the key properties of (3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-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,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 11008929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).