[(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

C19H23NO7 — CID 10068151

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OCc3ccccc3)CCC(=O)N2OC[C@@H]1OC(C)=O
InChIInChI=1S/C19H23NO7/c1-12(21)26-16-11-25-20-17(23)9-8-15(18(20)19(16)27-13(2)22)24-10-14-6-4-3-5-7-14/h3-7,15-16,18-19H,8-11H2,1-2H3/t15-,16+,18-,19+/m1/s1
InChIKeyIWZWUCZKRUGLBM-JFRXWTBNSA-N
MW377.39 g/mol
LogP1.37
Rot. Bonds5

About [(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

[(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 (PubChem CID 10068151) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10068151
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OCc3ccccc3)CCC(=O)N2OC[C@@H]1OC(C)=O
InChIInChI=1S/C19H23NO7/c1-12(21)26-16-11-25-20-17(23)9-8-15(18(20)19(16)27-13(2)22)24-10-14-6-4-3-5-7-14/h3-7,15-16,18-19H,8-11H2,1-2H3/t15-,16+,18-,19+/m1/s1
InChIKeyIWZWUCZKRUGLBM-JFRXWTBNSA-N
XLogP1.37
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

(2R,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 10979067
[(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate
CID 102178556
(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
[(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate
CID 139118058
(2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 164667963
(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
(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 10838152
(2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 11359993
(2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 11462576
(2S,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 15487191

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@H]2[C@H](OCc3ccccc3)CCC(=O)N2OC[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is IWZWUCZKRUGLBM-JFRXWTBNSA-N. The full InChI is InChI=1S/C19H23NO7/c1-12(21)26-16-11-25-20-17(23)9-8-15(18(20)19(16)27-13(2)22)24-10-14-6-4-3-5-7-14/h3-7,15-16,18-19H,8-11H2,1-2H3/t15-,16+,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 377.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10068151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).