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

C7H11NO4 — CID 72712091

IUPAC(7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2[C@H](O)[C@H](O)CCN12
InChIInChI=1S/C7H11NO4/c9-5-1-2-8-4(6(5)10)3-12-7(8)11/h4-6,9-10H,1-3H2/t4-,5-,6+/m1/s1
InChIKeyLIOATTDSTLNEGP-PBXRRBTRSA-N
MW173.17 g/mol
LogP-1.07
Rot. Bonds

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

(7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 72712091) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID72712091
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2[C@H](O)[C@H](O)CCN12
InChIInChI=1S/C7H11NO4/c9-5-1-2-8-4(6(5)10)3-12-7(8)11/h4-6,9-10H,1-3H2/t4-,5-,6+/m1/s1
InChIKeyLIOATTDSTLNEGP-PBXRRBTRSA-N
XLogP-1.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 72712091) is (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OC[C@@H]2[C@H](O)[C@H](O)CCN12.
What is the InChIKey of (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is LIOATTDSTLNEGP-PBXRRBTRSA-N. The full InChI is InChI=1S/C7H11NO4/c9-5-1-2-8-4(6(5)10)3-12-7(8)11/h4-6,9-10H,1-3H2/t4-,5-,6+/m1/s1.
What are the key properties of (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 173.17 g/mol, XLogP of -1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aR)-7,8-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 72712091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).