(5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol

C13H17NO2 — CID 135066609

IUPAC(5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
SMILESO[C@H]1C[C@H]2COCN2[C@@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c15-12-6-11-8-16-9-14(11)13(7-12)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13+/m0/s1
InChIKeyVZBBYGCASDZDIU-RWMBFGLXSA-N
MW219.28 g/mol
LogP1.54
Rot. Bonds1

About (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol

(5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol (PubChem CID 135066609) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol.

Molecular Properties

Compound Name(5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
PubChem CID135066609
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
SMILESO[C@H]1C[C@H]2COCN2[C@@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c15-12-6-11-8-16-9-14(11)13(7-12)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13+/m0/s1
InChIKeyVZBBYGCASDZDIU-RWMBFGLXSA-N
XLogP1.54
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
The IUPAC name of (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol (CID 135066609) is (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol.
What is the SMILES notation for (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
The canonical SMILES for (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol is O[C@H]1C[C@H]2COCN2[C@@H](c2ccccc2)C1.
What is the InChIKey of (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
The InChIKey is VZBBYGCASDZDIU-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H17NO2/c15-12-6-11-8-16-9-14(11)13(7-12)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13+/m0/s1.
What are the key properties of (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
(5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol has a molecular weight of 219.28 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8aS)-5-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol is sourced from PubChem (CID 135066609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).