ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate

C12H21NO5 — CID 59125268

IUPACethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
SMILESCCOC(=O)C1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2[C@H]1C
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/t6-,7?,8+,9+,10+,11+/m0/s1
InChIKeyHHQLXARWNYRPKW-QECKJRJWSA-N
MW259.30 g/mol
LogP-1.28
Rot. Bonds2

About ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate

ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate (PubChem CID 59125268) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
PubChem CID59125268
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
SMILESCCOC(=O)C1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2[C@H]1C
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/t6-,7?,8+,9+,10+,11+/m0/s1
InChIKeyHHQLXARWNYRPKW-QECKJRJWSA-N
XLogP-1.28
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate with MolForge

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Related Compounds

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
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
4-[(tert-butoxy)carbonyl]-octahydrofuro[3,2-b]pyridine-6-carboxylic acid, Mixture of diastereomers
CID 141429206
methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 10890981
2-hydroxypropyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 15224378
(1S,6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 44193387
(1R,2S,3S,8S,8aS)-1,2-dihydroxy-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 44193472
(1R,2S,3R,8S,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 44193474
1,2,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
CID 54200972
6,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 58111746
(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 58111754

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
The IUPAC name of 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) is ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate is CCOC(=O)C1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2[C@H]1C.
What is the InChIKey of ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
The InChIKey is HHQLXARWNYRPKW-QECKJRJWSA-N. 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/t6-,7?,8+,9+,10+,11+/m0/s1.
What are the key properties of ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate has a molecular weight of 259.30 g/mol, XLogP of -1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate is sourced from PubChem (CID 59125268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).