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

C12H22ClNO5 — CID 3033824

IUPAC[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride
SMILESCCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C12H21NO5.ClH/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;1H/t7-,8-,10+,11+,12+;/m0./s1
InChIKeyKXNZMBFOWDNCRU-QVMZSJACSA-N
MW295.76 g/mol
LogP-0.71
Rot. Bonds3

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

[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride (PubChem CID 3033824) has the molecular formula C12H22ClNO5 and a molecular weight of 295.76 g/mol. Its IUPAC name is [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride
PubChem CID3033824
Molecular FormulaC12H22ClNO5
Molecular Weight295.76 g/mol
Exact Mass295.12
IUPAC Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride
SMILESCCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C12H21NO5.ClH/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;1H/t7-,8-,10+,11+,12+;/m0./s1
InChIKeyKXNZMBFOWDNCRU-QVMZSJACSA-N
XLogP-0.71
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride?
The IUPAC name of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride (CID 3033824) is [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride.
What is the SMILES notation for [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride?
The canonical SMILES for [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride is CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl.
What is the InChIKey of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride?
The InChIKey is KXNZMBFOWDNCRU-QVMZSJACSA-N. The full InChI is InChI=1S/C12H21NO5.ClH/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;1H/t7-,8-,10+,11+,12+;/m0./s1.
What are the key properties of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride?
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride has a molecular weight of 295.76 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;hydrochloride is sourced from PubChem (CID 3033824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).