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

C14H25NO5 — CID 11637814

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

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

[(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate (PubChem CID 11637814) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate
PubChem CID11637814
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name[(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIInChI=1S/C14H25NO5/c1-3-8(4-2)14(19)20-13-11-9(16)5-6-15(11)7-10(17)12(13)18/h8-13,16-18H,3-7H2,1-2H3/t9-,10-,11+,12+,13+/m0/s1
InChIKeyGIYZBBVPAMRVTB-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,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 60734
Celgosivir Hydrochloride
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(3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) 2-methylbutanoate
CID 123987526
(1,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate
CID 500054
1,6,7-Indolizinetriol, octahydro-8-methoxy-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10488362
1,6,7,8-Indolizinetetrol, octahydro-, 1,7,8-triacetate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10958018
Propanoic acid, 2,2-dimethyl-, octahydro-7,8-dihydroxy-1,6-indolizinediyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 23238428
6-O-Acetyl castanospermine
CID 363391
6-O-Butyrylcastanospermine
CID 363392
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
CID 14589997
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 14590001
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate
CID 14590006

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate (CID 11637814) is [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate is CCC(CC)C(=O)O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate?
The InChIKey is GIYZBBVPAMRVTB-KIJLLGNVSA-N. The full InChI is InChI=1S/C14H25NO5/c1-3-8(4-2)14(19)20-13-11-9(16)5-6-15(11)7-10(17)12(13)18/h8-13,16-18H,3-7H2,1-2H3/t9-,10-,11+,12+,13+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate?
[(1S,6S,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-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,7R,8R,8aR)-1,6,7-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] 2-ethylbutanoate is sourced from PubChem (CID 11637814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).