(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

C19H27NO6 — CID 134905223

IUPAC(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
SMILESCOCOCC[C@@H]1CCC2[C@@H](OCc3ccccc3)C[C@H](O)C(=O)N2O1
InChIInChI=1S/C19H27NO6/c1-23-13-24-10-9-15-7-8-16-18(11-17(21)19(22)20(16)26-15)25-12-14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16?,17-,18-/m0/s1
InChIKeyXWPKTAKKMQKTTR-CLTRGCNDSA-N
MW365.43 g/mol
LogP1.64
Rot. Bonds8

About (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

(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 (PubChem CID 134905223) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134905223
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(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
SMILESCOCOCC[C@@H]1CCC2[C@@H](OCc3ccccc3)C[C@H](O)C(=O)N2O1
InChIInChI=1S/C19H27NO6/c1-23-13-24-10-9-15-7-8-16-18(11-17(21)19(22)20(16)26-15)25-12-14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16?,17-,18-/m0/s1
InChIKeyXWPKTAKKMQKTTR-CLTRGCNDSA-N
XLogP1.64
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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,9R,9aR)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
CID 10334354
(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
[(3S,9R,9aS)-9-hydroxy-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl] benzoate
CID 10356814
(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 11215701
(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 11250423
(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
methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
CID 11759513
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOCC[C@@H]1CCC2[C@@H](OCc3ccccc3)C[C@H](O)C(=O)N2O1.
What is the InChIKey of (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?
The InChIKey is XWPKTAKKMQKTTR-CLTRGCNDSA-N. The full InChI is InChI=1S/C19H27NO6/c1-23-13-24-10-9-15-7-8-16-18(11-17(21)19(22)20(16)26-15)25-12-14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16?,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.43 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134905223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).