(3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

C13H15NO5 — CID 146164766

IUPAC(3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C13H15NO5/c15-9-10(16)12(18)14-8(6-19-13(14)11(9)17)7-4-2-1-3-5-7/h1-5,8-11,13,15-17H,6H2/t8-,9+,10-,11-,13-/m0/s1
InChIKeyKORWIIXBRFORJQ-FBUUZDRASA-N
MW265.26 g/mol
LogP-0.99
Rot. Bonds1

About (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 146164766) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID146164766
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C13H15NO5/c15-9-10(16)12(18)14-8(6-19-13(14)11(9)17)7-4-2-1-3-5-7/h1-5,8-11,13,15-17H,6H2/t8-,9+,10-,11-,13-/m0/s1
InChIKeyKORWIIXBRFORJQ-FBUUZDRASA-N
XLogP-0.99
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 146164766) is (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is O=C1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is KORWIIXBRFORJQ-FBUUZDRASA-N. The full InChI is InChI=1S/C13H15NO5/c15-9-10(16)12(18)14-8(6-19-13(14)11(9)17)7-4-2-1-3-5-7/h1-5,8-11,13,15-17H,6H2/t8-,9+,10-,11-,13-/m0/s1.
What are the key properties of (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 265.26 g/mol, XLogP of -0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,8S,8aS)-6,7,8-trihydroxy-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 146164766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).