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

C14H25NO5 — CID 11529366

IUPAC[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO5/c1-3-8(4-2)14(19)20-10-7-15-6-5-9(16)11(15)13(18)12(10)17/h8-13,16-18H,3-7H2,1-2H3/t9-,10-,11+,12+,13+/m0/s1
InChIKeyOOHYWANPEKNUQC-KIJLLGNVSA-N
MW287.36 g/mol
LogP-0.50
Rot. Bonds4

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

[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate (PubChem CID 11529366) has the molecular formula C14H25NO5 and a molecular weight of 287.36 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] 2-ethylbutanoate.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
PubChem CID11529366
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO5/c1-3-8(4-2)14(19)20-10-7-15-6-5-9(16)11(15)13(18)12(10)17/h8-13,16-18H,3-7H2,1-2H3/t9-,10-,11+,12+,13+/m0/s1
InChIKeyOOHYWANPEKNUQC-KIJLLGNVSA-N
XLogP-0.50
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.50
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] 2-ethylbutanoate with MolForge

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Related Compounds

[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate
CID 18640775
N-[(6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]propanamide
CID 138727871
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
(1S,6S,7S,8R,8aR)-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 14636219
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3,3-dimethylbutanoate
CID 11709029
3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
CID 77259572
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate
CID 10683657
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 77389932
(6S,7R,8R)-6-(methylamino)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 70920066

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] 2-ethylbutanoate?
The IUPAC name of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate (CID 11529366) is [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate.
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] 2-ethylbutanoate?
The canonical SMILES for [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate is CCC(CC)C(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.
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] 2-ethylbutanoate?
The InChIKey is OOHYWANPEKNUQC-KIJLLGNVSA-N. The full InChI is InChI=1S/C14H25NO5/c1-3-8(4-2)14(19)20-10-7-15-6-5-9(16)11(15)13(18)12(10)17/h8-13,16-18H,3-7H2,1-2H3/t9-,10-,11+,12+,13+/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] 2-ethylbutanoate?
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate has a molecular weight of 287.36 g/mol, XLogP of -0.50, 4 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] 2-ethylbutanoate is sourced from PubChem (CID 11529366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).