(3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one

C15H19NO5 — CID 10334570

IUPAC(3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESO=C1CC[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O)[C@@H](O)CON12
InChIInChI=1S/C15H19NO5/c17-11-9-21-16-13(18)7-6-12(14(16)15(11)19)20-8-10-4-2-1-3-5-10/h1-5,11-12,14-15,17,19H,6-9H2/t11-,12+,14+,15-/m0/s1
InChIKeyITQSZGMHSOKAPF-MXYBEHONSA-N
MW293.32 g/mol
LogP0.23
Rot. Bonds3

About (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one

(3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one (PubChem CID 10334570) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one.

Molecular Properties

Compound Name(3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
PubChem CID10334570
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESO=C1CC[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O)[C@@H](O)CON12
InChIInChI=1S/C15H19NO5/c17-11-9-21-16-13(18)7-6-12(14(16)15(11)19)20-8-10-4-2-1-3-5-10/h1-5,11-12,14-15,17,19H,6-9H2/t11-,12+,14+,15-/m0/s1
InChIKeyITQSZGMHSOKAPF-MXYBEHONSA-N
XLogP0.23
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one with MolForge

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Related Compounds

(4aR,5R)-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 10377855
(4aS,5R)-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 11021587
(5r,6s)-5-(Benzyloxy)-6-(3-hydroxy-propyl) piperidin-2-one
CID 129822896
(2S,5S,7S)-7-hydroxy-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 134905223
(2S,5S,7R)-7-hydroxy-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 134905302
(2S,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 135050355
[(3S,4R,4aR,5R)-4-acetyloxy-8-oxo-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-3-yl] acetate
CID 10068151
[(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate
CID 67755895
[(9S)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate
CID 67755896
9-Hydroxy-6-(methoxymethyl)-7,8-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 123265602
(3S,4R,5R,6R)-1-butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
CID 138692273
1-Butyl-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
CID 139292660

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
The IUPAC name of (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one (CID 10334570) is (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one.
What is the SMILES notation for (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
The canonical SMILES for (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one is O=C1CC[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O)[C@@H](O)CON12.
What is the InChIKey of (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
The InChIKey is ITQSZGMHSOKAPF-MXYBEHONSA-N. The full InChI is InChI=1S/C15H19NO5/c17-11-9-21-16-13(18)7-6-12(14(16)15(11)19)20-8-10-4-2-1-3-5-10/h1-5,11-12,14-15,17,19H,6-9H2/t11-,12+,14+,15-/m0/s1.
What are the key properties of (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
(3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one has a molecular weight of 293.32 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS,5R)-3,4-dihydroxy-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one is sourced from PubChem (CID 10334570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).