7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

C7H11NO5 — CID 67342467

IUPAC7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OCC2(O)C(O)C(O)CCN12
InChIInChI=1S/C7H11NO5/c9-4-1-2-8-6(11)13-3-7(8,12)5(4)10/h4-5,9-10,12H,1-3H2
InChIKeyGRYZVZKVBKPTQM-UHFFFAOYSA-N
MW189.17 g/mol
LogP-1.75
Rot. Bonds

About 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 67342467) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID67342467
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OCC2(O)C(O)C(O)CCN12
InChIInChI=1S/C7H11NO5/c9-4-1-2-8-6(11)13-3-7(8,12)5(4)10/h4-5,9-10,12H,1-3H2
InChIKeyGRYZVZKVBKPTQM-UHFFFAOYSA-N
XLogP-1.75
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 67342467) is 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OCC2(O)C(O)C(O)CCN12.
What is the InChIKey of 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is GRYZVZKVBKPTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c9-4-1-2-8-6(11)13-3-7(8,12)5(4)10/h4-5,9-10,12H,1-3H2.
What are the key properties of 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 189.17 g/mol, XLogP of -1.75, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,8a-trihydroxy-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 67342467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).