6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C9H15NO6 — CID 123285403

IUPAC6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OCC2C(O)C(O)C(O)C(CCO)N12
InChIInChI=1S/C9H15NO6/c11-2-1-4-6(12)8(14)7(13)5-3-16-9(15)10(4)5/h4-8,11-14H,1-3H2
InChIKeyKPJOBSAKDWXPLW-UHFFFAOYSA-N
MW233.22 g/mol
LogP-2.35
Rot. Bonds2

About 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 123285403) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID123285403
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OCC2C(O)C(O)C(O)C(CCO)N12
InChIInChI=1S/C9H15NO6/c11-2-1-4-6(12)8(14)7(13)5-3-16-9(15)10(4)5/h4-8,11-14H,1-3H2
InChIKeyKPJOBSAKDWXPLW-UHFFFAOYSA-N
XLogP-2.35
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-carboxynonyldeoxynojirimycin
CID 44560308
(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
(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
Gaemvfbcszkqaj-rwopyejcsa-
CID 11413061
6,7,8-Indolizinetriol, octahydro-1-methoxy-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10536147
1,6,7,8-Indolizinetetrol, octahydro-, 1,7,8-triacetate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10958018
6-O-Acetyl castanospermine
CID 363391
[(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
(5S,8aS)-5-[(2S)-2-hydroxypentyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10823183
[(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

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 123285403) is 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OCC2C(O)C(O)C(O)C(CCO)N12.
What is the InChIKey of 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is KPJOBSAKDWXPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6/c11-2-1-4-6(12)8(14)7(13)5-3-16-9(15)10(4)5/h4-8,11-14H,1-3H2.
What are the key properties of 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 233.22 g/mol, XLogP of -2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trihydroxy-5-(2-hydroxyethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 123285403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).