ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate

C12H22NO5+ — CID 59125292

IUPACethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate
SMILESCCOC(=O)C1CC(O)[C@H]2C(O)[C@@H](O)C[NH+]2C1C
InChIInChI=1S/C12H21NO5/c1-3-18-12(17)7-4-8(14)10-11(16)9(15)5-13(10)6(7)2/h6-11,14-16H,3-5H2,1-2H3/p+1/t6?,7?,8?,9-,10-,11?/m0/s1
InChIKeyHHQLXARWNYRPKW-PTRSYSLSSA-O
MW260.31 g/mol
LogP-2.69
Rot. Bonds2

About ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate

ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate (PubChem CID 59125292) has the molecular formula C12H22NO5+ and a molecular weight of 260.31 g/mol. Its IUPAC name is ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate
PubChem CID59125292
Molecular FormulaC12H22NO5+
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Nameethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate
SMILESCCOC(=O)C1CC(O)[C@H]2C(O)[C@@H](O)C[NH+]2C1C
InChIInChI=1S/C12H21NO5/c1-3-18-12(17)7-4-8(14)10-11(16)9(15)5-13(10)6(7)2/h6-11,14-16H,3-5H2,1-2H3/p+1/t6?,7?,8?,9-,10-,11?/m0/s1
InChIKeyHHQLXARWNYRPKW-PTRSYSLSSA-O
XLogP-2.69
TPSA91.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
CID 155387697
(2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
CID 155387698
ethynyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 140437571
(1S,2R,8R,8aR)-1,2,8-trihydroxy-5-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
CID 140437574
3-l-Arabinosylhydroxyproline
CID 129800677
(1R,2S,3S,8S,8aS)-1,2-dihydroxy-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 44193472
1,2,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
CID 54200972
1,2-Dihydroxy-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 58111756
ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate
CID 59125267
ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 59125268
(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
CID 59125299
ethyl (1S,2R,5S,6S,8R,8aR)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate
CID 59903999

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate?
The IUPAC name of ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate (CID 59125292) is ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate.
What is the SMILES notation for ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate?
The canonical SMILES for ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate is CCOC(=O)C1CC(O)[C@H]2C(O)[C@@H](O)C[NH+]2C1C.
What is the InChIKey of ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate?
The InChIKey is HHQLXARWNYRPKW-PTRSYSLSSA-O. The full InChI is InChI=1S/C12H21NO5/c1-3-18-12(17)7-4-8(14)10-11(16)9(15)5-13(10)6(7)2/h6-11,14-16H,3-5H2,1-2H3/p+1/t6?,7?,8?,9-,10-,11?/m0/s1.
What are the key properties of ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate?
ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate has a molecular weight of 260.31 g/mol, XLogP of -2.69, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,8aS)-1,2,8-trihydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-6-carboxylate is sourced from PubChem (CID 59125292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).