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

C9H15NO5 — CID 58111754

IUPAC(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
SMILESO=C(O)C1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C9H15NO5/c11-5-3-10-2-1-4(9(14)15)6(10)8(13)7(5)12/h4-8,11-13H,1-3H2,(H,14,15)/t4?,5-,6+,7+,8+/m0/s1
InChIKeyPBHZDRQNHRMMHS-XUQKIGAKSA-N
MW217.22 g/mol
LogP-2.14
Rot. Bonds1

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

(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid (PubChem CID 58111754) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid.

Molecular Properties

Compound Name(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
PubChem CID58111754
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
SMILESO=C(O)C1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C9H15NO5/c11-5-3-10-2-1-4(9(14)15)6(10)8(13)7(5)12/h4-8,11-13H,1-3H2,(H,14,15)/t4?,5-,6+,7+,8+/m0/s1
InChIKeyPBHZDRQNHRMMHS-XUQKIGAKSA-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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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid?
The IUPAC name of (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid (CID 58111754) is (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid.
What is the SMILES notation for (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid?
The canonical SMILES for (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid is O=C(O)C1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid?
The InChIKey is PBHZDRQNHRMMHS-XUQKIGAKSA-N. The full InChI is InChI=1S/C9H15NO5/c11-5-3-10-2-1-4(9(14)15)6(10)8(13)7(5)12/h4-8,11-13H,1-3H2,(H,14,15)/t4?,5-,6+,7+,8+/m0/s1.
What are the key properties of (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid?
(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-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 (6S,7R,8R,8aR)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid is sourced from PubChem (CID 58111754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).