(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one

C9H15NO5 — CID 122191256

IUPAC(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESO=C1CC[C@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C9H15NO5/c11-4-9-2-1-6(13)10(9)3-5(12)7(14)8(9)15/h5,7-8,11-12,14-15H,1-4H2/t5-,7+,8-,9-/m0/s1
InChIKeyYZZBTVIUKPMJNE-VHKYIWFCSA-N
MW217.22 g/mol
LogP-2.56
Rot. Bonds1

About (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one

(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one (PubChem CID 122191256) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
PubChem CID122191256
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESO=C1CC[C@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C9H15NO5/c11-4-9-2-1-6(13)10(9)3-5(12)7(14)8(9)15/h5,7-8,11-12,14-15H,1-4H2/t5-,7+,8-,9-/m0/s1
InChIKeyYZZBTVIUKPMJNE-VHKYIWFCSA-N
XLogP-2.56
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The IUPAC name of (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one (CID 122191256) is (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one.
What is the SMILES notation for (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The canonical SMILES for (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one is O=C1CC[C@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12.
What is the InChIKey of (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The InChIKey is YZZBTVIUKPMJNE-VHKYIWFCSA-N. The full InChI is InChI=1S/C9H15NO5/c11-4-9-2-1-6(13)10(9)3-5(12)7(14)8(9)15/h5,7-8,11-12,14-15H,1-4H2/t5-,7+,8-,9-/m0/s1.
What are the key properties of (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one has a molecular weight of 217.22 g/mol, XLogP of -2.56, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one is sourced from PubChem (CID 122191256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).