(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C11H19NO3 — CID 59961744

IUPAC(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@H]1[C@@H](C)C2C(O)CCC(=O)N2[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-6-7(2)11-9(14)3-4-10(15)12(11)8(6)5-13/h6-9,11,13-14H,3-5H2,1-2H3/t6-,7+,8-,9?,11?/m0/s1
InChIKeyCHTMALAODCKSFE-SDNBKKDRSA-N
MW213.28 g/mol
LogP-0.01
Rot. Bonds1

About (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 59961744) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID59961744
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@H]1[C@@H](C)C2C(O)CCC(=O)N2[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-6-7(2)11-9(14)3-4-10(15)12(11)8(6)5-13/h6-9,11,13-14H,3-5H2,1-2H3/t6-,7+,8-,9?,11?/m0/s1
InChIKeyCHTMALAODCKSFE-SDNBKKDRSA-N
XLogP-0.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5(1H)-Indolizinone, hexahydro-8-hydroxy-, (8R,8aS)-(9CI)
CID 11051886
methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289570
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
(6S,7S,8S,8aS)-6-ethyl-7,8-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131003933
(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
(6S,7S,8S,8aS)-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H)-one monohydrate
CID 139080075
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 59961744) is (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@H]1[C@@H](C)C2C(O)CCC(=O)N2[C@H]1CO.
What is the InChIKey of (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is CHTMALAODCKSFE-SDNBKKDRSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-7(2)11-9(14)3-4-10(15)12(11)8(6)5-13/h6-9,11,13-14H,3-5H2,1-2H3/t6-,7+,8-,9?,11?/m0/s1.
What are the key properties of (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 213.28 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 59961744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).