1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid

C9H15NO5 — CID 54200972

IUPAC1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
SMILESO=C(O)C1CC(O)C2C(O)C(O)CN2C1
InChIInChI=1S/C9H15NO5/c11-5-1-4(9(14)15)2-10-3-6(12)8(13)7(5)10/h4-8,11-13H,1-3H2,(H,14,15)
InChIKeyPPFATSNAMQKHRY-UHFFFAOYSA-N
MW217.22 g/mol
LogP-2.14
Rot. Bonds1

About 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid

1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid (PubChem CID 54200972) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid.

Molecular Properties

Compound Name1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
PubChem CID54200972
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid
SMILESO=C(O)C1CC(O)C2C(O)C(O)CN2C1
InChIInChI=1S/C9H15NO5/c11-5-1-4(9(14)15)2-10-3-6(12)8(13)7(5)10/h4-8,11-13H,1-3H2,(H,14,15)
InChIKeyPPFATSNAMQKHRY-UHFFFAOYSA-N
XLogP-2.14
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
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
1,2-Dihydroxy-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid
CID 58111756
1,2-Dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 58111757
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-3-carboxylic acid
CID 59125271

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid?
The IUPAC name of 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid (CID 54200972) is 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid.
What is the SMILES notation for 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid?
The canonical SMILES for 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid is O=C(O)C1CC(O)C2C(O)C(O)CN2C1.
What is the InChIKey of 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid?
The InChIKey is PPFATSNAMQKHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c11-5-1-4(9(14)15)2-10-3-6(12)8(13)7(5)10/h4-8,11-13H,1-3H2,(H,14,15).
What are the key properties of 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid?
1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of -2.14, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylic acid is sourced from PubChem (CID 54200972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).