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

C12H21NO5 — CID 14589997

IUPAC[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C12H21NO5/c1-2-3-9(15)18-8-4-5-13-6-7(14)11(16)12(17)10(8)13/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
InChIKeyMIANLSLDYWCVDY-VWNXEWBOSA-N
MW259.30 g/mol
LogP-1.13
Rot. Bonds3

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

[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate (PubChem CID 14589997) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
PubChem CID14589997
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C12H21NO5/c1-2-3-9(15)18-8-4-5-13-6-7(14)11(16)12(17)10(8)13/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
InChIKeyMIANLSLDYWCVDY-VWNXEWBOSA-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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
The IUPAC name of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate (CID 14589997) is [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
The canonical SMILES for [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate is CCCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
The InChIKey is MIANLSLDYWCVDY-VWNXEWBOSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-4-5-13-6-7(14)11(16)12(17)10(8)13/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-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,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate is sourced from PubChem (CID 14589997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).