(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid

C9H15NO5 — CID 59125301

IUPAC(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid
SMILESO=C(O)C1CC[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN12
InChIInChI=1S/C9H15NO5/c11-5-2-1-4(9(14)15)10-3-6(12)8(13)7(5)10/h4-8,11-13H,1-3H2,(H,14,15)/t4?,5-,6-,7-,8-/m1/s1
InChIKeyRYHQCAYRRJOIFR-NMBMWNOXSA-N
MW217.22 g/mol
LogP-2.00
Rot. Bonds1

About (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid

(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid (PubChem CID 59125301) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid
PubChem CID59125301
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid
SMILESO=C(O)C1CC[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN12
InChIInChI=1S/C9H15NO5/c11-5-2-1-4(9(14)15)10-3-6(12)8(13)7(5)10/h4-8,11-13H,1-3H2,(H,14,15)/t4?,5-,6-,7-,8-/m1/s1
InChIKeyRYHQCAYRRJOIFR-NMBMWNOXSA-N
XLogP-2.00
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 ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11435629
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate
CID 14590006
(1S,8R)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134939123
Castanospermine-6-O-decanoate
CID 363393
6-Hexanoylcastanospermine
CID 363478
(1,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) decanoate
CID 494646
(1,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) hexanoate
CID 494648
(1R,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101722684
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] octanoate
CID 11587735
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate
CID 14590016
(1S,6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 44193387
6,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 58111746

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid?
The IUPAC name of (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid (CID 59125301) is (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid.
What is the SMILES notation for (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid?
The canonical SMILES for (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid is O=C(O)C1CC[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN12.
What is the InChIKey of (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid?
The InChIKey is RYHQCAYRRJOIFR-NMBMWNOXSA-N. The full InChI is InChI=1S/C9H15NO5/c11-5-2-1-4(9(14)15)10-3-6(12)8(13)7(5)10/h4-8,11-13H,1-3H2,(H,14,15)/t4?,5-,6-,7-,8-/m1/s1.
What are the key properties of (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid?
(1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of -2.00, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid is sourced from PubChem (CID 59125301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).