(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate

C12H21NO5 — CID 500054

IUPAC(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate
SMILESCCCC(=O)OC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3
InChIKeyHTJGLYIJVSDQAE-UHFFFAOYSA-N
MW259.30 g/mol
LogP-1.13
Rot. Bonds3

About (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate

(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate (PubChem CID 500054) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate.

Molecular Properties

Compound Name(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate
PubChem CID500054
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate
SMILESCCCC(=O)OC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3
InChIKeyHTJGLYIJVSDQAE-UHFFFAOYSA-N
XLogP-1.13
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate?
The IUPAC name of (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate (CID 500054) is (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate.
What is the SMILES notation for (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate?
The canonical SMILES for (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate is CCCC(=O)OC1CN2CCC(O)C2C(O)C1O.
What is the InChIKey of (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate?
The InChIKey is HTJGLYIJVSDQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3.
What are the key properties of (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate?
(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate has a molecular weight of 259.30 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate is sourced from PubChem (CID 500054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).