(2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one

C20H27NO5 — CID 11462576

IUPAC(2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCCC[C@@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1
InChIInChI=1S/C20H27NO5/c1-23-15-24-13-5-8-17-9-10-18-19(11-12-20(22)21(18)26-17)25-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,17-19H,5,8,11-15H2,1H3/t17-,18-,19+/m1/s1
InChIKeyIAAFKHMFAAHHDX-QRVBRYPASA-N
MW361.44 g/mol
LogP2.83
Rot. Bonds9

About (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one

(2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one (PubChem CID 11462576) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one.

Molecular Properties

Compound Name(2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
PubChem CID11462576
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCCC[C@@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1
InChIInChI=1S/C20H27NO5/c1-23-15-24-13-5-8-17-9-10-18-19(11-12-20(22)21(18)26-17)25-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,17-19H,5,8,11-15H2,1H3/t17-,18-,19+/m1/s1
InChIKeyIAAFKHMFAAHHDX-QRVBRYPASA-N
XLogP2.83
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.83
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-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The IUPAC name of (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one (CID 11462576) is (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-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-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The canonical SMILES for (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one is COCOCCC[C@@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1.
What is the InChIKey of (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The InChIKey is IAAFKHMFAAHHDX-QRVBRYPASA-N. The full InChI is InChI=1S/C20H27NO5/c1-23-15-24-13-5-8-17-9-10-18-19(11-12-20(22)21(18)26-17)25-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,17-19H,5,8,11-15H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
(2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one has a molecular weight of 361.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S)-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one is sourced from PubChem (CID 11462576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).