(2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one

C19H25NO5 — CID 11359993

IUPAC(2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCC[C@@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1
InChIInChI=1S/C19H25NO5/c1-22-14-23-12-11-16-7-8-17-18(9-10-19(21)20(17)25-16)24-13-15-5-3-2-4-6-15/h2-8,16-18H,9-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyQVHYIXVMYSXEAW-KSZLIROESA-N
MW347.41 g/mol
LogP2.44
Rot. Bonds8

About (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one

(2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one (PubChem CID 11359993) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one.

Molecular Properties

Compound Name(2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
PubChem CID11359993
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCC[C@@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1
InChIInChI=1S/C19H25NO5/c1-22-14-23-12-11-16-7-8-17-18(9-10-19(21)20(17)25-16)24-13-15-5-3-2-4-6-15/h2-8,16-18H,9-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyQVHYIXVMYSXEAW-KSZLIROESA-N
XLogP2.44
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The IUPAC name of (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one (CID 11359993) is (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one.
What is the SMILES notation for (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The canonical SMILES for (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one is COCOCC[C@@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1.
What is the InChIKey of (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The InChIKey is QVHYIXVMYSXEAW-KSZLIROESA-N. The full InChI is InChI=1S/C19H25NO5/c1-22-14-23-12-11-16-7-8-17-18(9-10-19(21)20(17)25-16)24-13-15-5-3-2-4-6-15/h2-8,16-18H,9-14H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
(2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one has a molecular weight of 347.41 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one is sourced from PubChem (CID 11359993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).