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

C8H13NO4 — CID 89082580

IUPAC(7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCO[C@@H]1CCN2C(=O)OC[C@@H]2[C@@H]1O
InChIInChI=1S/C8H13NO4/c1-12-6-2-3-9-5(7(6)10)4-13-8(9)11/h5-7,10H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyRQSCRJSYXRBUHY-QYNIQEEDSA-N
MW187.19 g/mol
LogP-0.41
Rot. Bonds1

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

(7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 89082580) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID89082580
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCO[C@@H]1CCN2C(=O)OC[C@@H]2[C@@H]1O
InChIInChI=1S/C8H13NO4/c1-12-6-2-3-9-5(7(6)10)4-13-8(9)11/h5-7,10H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyRQSCRJSYXRBUHY-QYNIQEEDSA-N
XLogP-0.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 89082580) is (7R,8S,8aR)-8-hydroxy-7-methoxy-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)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CO[C@@H]1CCN2C(=O)OC[C@@H]2[C@@H]1O.
What is the InChIKey of (7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is RQSCRJSYXRBUHY-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H13NO4/c1-12-6-2-3-9-5(7(6)10)4-13-8(9)11/h5-7,10H,2-4H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of (7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 187.19 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aR)-8-hydroxy-7-methoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 89082580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).