(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C8H13NO6 — CID 135041943

IUPAC(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2C(O)C(O)[C@@H](O)C(CO)N12
InChIInChI=1S/C8H13NO6/c10-1-3-5(11)7(13)6(12)4-2-15-8(14)9(3)4/h3-7,10-13H,1-2H2/t3?,4-,5+,6?,7?/m1/s1
InChIKeyVSOKDENWXOMJRT-UWOHFWNMSA-N
MW219.19 g/mol
LogP-2.74
Rot. Bonds1

About (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 135041943) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID135041943
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2C(O)C(O)[C@@H](O)C(CO)N12
InChIInChI=1S/C8H13NO6/c10-1-3-5(11)7(13)6(12)4-2-15-8(14)9(3)4/h3-7,10-13H,1-2H2/t3?,4-,5+,6?,7?/m1/s1
InChIKeyVSOKDENWXOMJRT-UWOHFWNMSA-N
XLogP-2.74
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-2.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
(5S,6R,7S,8R,8aR)-5-amino-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 44225793
(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 46900335
(5R,6S,7S,8R,8aR)-6-fluoro-5,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172445668
(5R,6R,7S,8R,8aR)-6-fluoro-5,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446513
Gaemvfbcszkqaj-rwopyejcsa-
CID 11413061
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 14590001
(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 14890688
(5R,6S,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 117906903
[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
CID 11481918
(1R,5R,6R,7S,8aR)-6,7-dihydroxy-5-(hydroxymethyl)-1-pentylhexahydro-3H-oxazolo[3,4-a]pyridin-3-one
CID 168353676
(4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
CID 122366436

Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 135041943) is (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OC[C@@H]2C(O)C(O)[C@@H](O)C(CO)N12.
What is the InChIKey of (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is VSOKDENWXOMJRT-UWOHFWNMSA-N. The full InChI is InChI=1S/C8H13NO6/c10-1-3-5(11)7(13)6(12)4-2-15-8(14)9(3)4/h3-7,10-13H,1-2H2/t3?,4-,5+,6?,7?/m1/s1.
What are the key properties of (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 219.19 g/mol, XLogP of -2.74, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 135041943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).