(5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

C13H16N2O5 — CID 46198620

IUPAC(5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
SMILESO[C@@H]1[C@@H](O)[C@@H](O)N2/C(=N/c3ccccc3)OC[C@@H]2[C@@H]1O
InChIInChI=1S/C13H16N2O5/c16-9-8-6-20-13(14-7-4-2-1-3-5-7)15(8)12(19)11(18)10(9)17/h1-5,8-12,16-19H,6H2/b14-13-/t8-,9+,10+,11-,12-/m1/s1
InChIKeyXFFUNKHKRJZBGP-YFBRHDDBSA-N
MW280.28 g/mol
LogP-1.21
Rot. Bonds1

About (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

(5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol (PubChem CID 46198620) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol.

Molecular Properties

Compound Name(5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
PubChem CID46198620
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
SMILESO[C@@H]1[C@@H](O)[C@@H](O)N2/C(=N/c3ccccc3)OC[C@@H]2[C@@H]1O
InChIInChI=1S/C13H16N2O5/c16-9-8-6-20-13(14-7-4-2-1-3-5-7)15(8)12(19)11(18)10(9)17/h1-5,8-12,16-19H,6H2/b14-13-/t8-,9+,10+,11-,12-/m1/s1
InChIKeyXFFUNKHKRJZBGP-YFBRHDDBSA-N
XLogP-1.21
TPSA105.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6R,7R,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-3-thione
CID 11160354
(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
4-[(4R)-4-phenyl-2-phenylimino-1,3-oxazolidin-3-yl]piperidine-1-carboxylic acid
CID 141171765
1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidin-4-one
CID 82186520
(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 67174968
N,1-diphenyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
CID 21153555
4-phenyliminocyclohexan-1-ol
CID 19962596
3-[3-(diethylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-ol
CID 63165497
1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol
CID 54161389
4-methyl-N-phenyl-2-phenylimino-1,3-oxazinane-3-carboxamide
CID 14709279
1-[4-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperazin-1-yl]ethanone
CID 82186504
3-(3,4-dihydro-1H-isoquinolin-2-yl)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-ol
CID 82186782

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol?
The IUPAC name of (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol (CID 46198620) is (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol.
What is the SMILES notation for (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol?
The canonical SMILES for (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol is O[C@@H]1[C@@H](O)[C@@H](O)N2/C(=N/c3ccccc3)OC[C@@H]2[C@@H]1O.
What is the InChIKey of (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol?
The InChIKey is XFFUNKHKRJZBGP-YFBRHDDBSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-9-8-6-20-13(14-7-4-2-1-3-5-7)15(8)12(19)11(18)10(9)17/h1-5,8-12,16-19H,6H2/b14-13-/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol?
(5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol has a molecular weight of 280.28 g/mol, XLogP of -1.21, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S,8aR)-3-phenylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol is sourced from PubChem (CID 46198620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).