(7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one

C8H11NO3 — CID 167154067

IUPAC(7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C1OC(=O)N2CC[C@H](O)C[C@@H]12
InChIInChI=1S/C8H11NO3/c1-5-7-4-6(10)2-3-9(7)8(11)12-5/h6-7,10H,1-4H2/t6-,7-/m0/s1
InChIKeyXKYQFVVUGGIGNY-BQBZGAKWSA-N
MW169.18 g/mol
LogP0.48
Rot. Bonds

About (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one

(7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 167154067) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID167154067
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C1OC(=O)N2CC[C@H](O)C[C@@H]12
InChIInChI=1S/C8H11NO3/c1-5-7-4-6(10)2-3-9(7)8(11)12-5/h6-7,10H,1-4H2/t6-,7-/m0/s1
InChIKeyXKYQFVVUGGIGNY-BQBZGAKWSA-N
XLogP0.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 167154067) is (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one is C=C1OC(=O)N2CC[C@H](O)C[C@@H]12.
What is the InChIKey of (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is XKYQFVVUGGIGNY-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-7-4-6(10)2-3-9(7)8(11)12-5/h6-7,10H,1-4H2/t6-,7-/m0/s1.
What are the key properties of (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
(7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 169.18 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-hydroxy-1-methylidene-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 167154067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).