(2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

C14H15NO5 — CID 25103827

IUPAC(2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCO[C@@H]1CN(C(=O)c2ccccc2)[C@H]2C(=O)OC[C@H]2O1
InChIInChI=1S/C14H15NO5/c1-18-11-7-15(12-10(20-11)8-19-14(12)17)13(16)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyBAHWLXPUHALFEA-GRYCIOLGSA-N
MW277.28 g/mol
LogP0.43
Rot. Bonds2

About (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

(2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (PubChem CID 25103827) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.

Molecular Properties

Compound Name(2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
PubChem CID25103827
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCO[C@@H]1CN(C(=O)c2ccccc2)[C@H]2C(=O)OC[C@H]2O1
InChIInChI=1S/C14H15NO5/c1-18-11-7-15(12-10(20-11)8-19-14(12)17)13(16)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyBAHWLXPUHALFEA-GRYCIOLGSA-N
XLogP0.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The IUPAC name of (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (CID 25103827) is (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.
What is the SMILES notation for (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The canonical SMILES for (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is CO[C@@H]1CN(C(=O)c2ccccc2)[C@H]2C(=O)OC[C@H]2O1.
What is the InChIKey of (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The InChIKey is BAHWLXPUHALFEA-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-11-7-15(12-10(20-11)8-19-14(12)17)13(16)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
(2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one has a molecular weight of 277.28 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is sourced from PubChem (CID 25103827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).