[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate

C12H21NO5 — CID 14590016

IUPAC[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C(O)CN2CC[C@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C12H21NO5/c1-2-3-9(16)18-12-8(15)6-13-5-4-7(14)10(13)11(12)17/h7-8,10-12,14-15,17H,2-6H2,1H3/t7-,8?,10+,11+,12+/m0/s1
InChIKeyGWUZBHPRLLGDEE-CBJPDOJHSA-N
MW259.30 g/mol
LogP-1.13
Rot. Bonds3

About [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate

[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate (PubChem CID 14590016) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate
PubChem CID14590016
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C(O)CN2CC[C@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C12H21NO5/c1-2-3-9(16)18-12-8(15)6-13-5-4-7(14)10(13)11(12)17/h7-8,10-12,14-15,17H,2-6H2,1H3/t7-,8?,10+,11+,12+/m0/s1
InChIKeyGWUZBHPRLLGDEE-CBJPDOJHSA-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 [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate (CID 14590016) is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate is CCCC(=O)O[C@@H]1C(O)CN2CC[C@H](O)[C@@H]2[C@H]1O.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate?
The InChIKey is GWUZBHPRLLGDEE-CBJPDOJHSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-9(16)18-12-8(15)6-13-5-4-7(14)10(13)11(12)17/h7-8,10-12,14-15,17H,2-6H2,1H3/t7-,8?,10+,11+,12+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate?
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-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 [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate is sourced from PubChem (CID 14590016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).