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

C10H17NO5 — CID 14590001

IUPAC[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C10H17NO5/c1-5(12)16-7-2-3-11-4-6(13)9(14)10(15)8(7)11/h6-10,13-15H,2-4H2,1H3/t6-,7-,8+,9+,10+/m0/s1
InChIKeyQDMOXCYSVFAWET-SRQGCSHVSA-N
MW231.25 g/mol
LogP-1.91
Rot. Bonds1

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

[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 14590001) has the molecular formula C10H17NO5 and a molecular weight of 231.25 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] acetate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID14590001
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C10H17NO5/c1-5(12)16-7-2-3-11-4-6(13)9(14)10(15)8(7)11/h6-10,13-15H,2-4H2,1H3/t6-,7-,8+,9+,10+/m0/s1
InChIKeyQDMOXCYSVFAWET-SRQGCSHVSA-N
XLogP-1.91
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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] acetate?
The IUPAC name of [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 14590001) is [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
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] acetate?
The canonical SMILES for [(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=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] acetate?
The InChIKey is QDMOXCYSVFAWET-SRQGCSHVSA-N. The full InChI is InChI=1S/C10H17NO5/c1-5(12)16-7-2-3-11-4-6(13)9(14)10(15)8(7)11/h6-10,13-15H,2-4H2,1H3/t6-,7-,8+,9+,10+/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] acetate?
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 231.25 g/mol, XLogP of -1.91, 1 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] acetate is sourced from PubChem (CID 14590001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).