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

C13H23NO5 — CID 11623200

IUPAC[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO5/c1-2-3-4-10(16)19-9-7-14-6-5-8(15)11(14)13(18)12(9)17/h8-9,11-13,15,17-18H,2-7H2,1H3/t8-,9-,11+,12+,13+/m0/s1
InChIKeyMFDJBNSMLGIFAO-MAMCYAMTSA-N
MW273.33 g/mol
LogP-0.74
Rot. Bonds4

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

[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate (PubChem CID 11623200) has the molecular formula C13H23NO5 and a molecular weight of 273.33 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] pentanoate.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate
PubChem CID11623200
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO5/c1-2-3-4-10(16)19-9-7-14-6-5-8(15)11(14)13(18)12(9)17/h8-9,11-13,15,17-18H,2-7H2,1H3/t8-,9-,11+,12+,13+/m0/s1
InChIKeyMFDJBNSMLGIFAO-MAMCYAMTSA-N
XLogP-0.74
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.74
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] pentanoate 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] pentanoate?
The IUPAC name of [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate (CID 11623200) is [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate.
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] pentanoate?
The canonical SMILES for [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate is CCCCC(=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] pentanoate?
The InChIKey is MFDJBNSMLGIFAO-MAMCYAMTSA-N. The full InChI is InChI=1S/C13H23NO5/c1-2-3-4-10(16)19-9-7-14-6-5-8(15)11(14)13(18)12(9)17/h8-9,11-13,15,17-18H,2-7H2,1H3/t8-,9-,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] pentanoate?
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] pentanoate has a molecular weight of 273.33 g/mol, XLogP of -0.74, 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] pentanoate is sourced from PubChem (CID 11623200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).