(2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

C13H15NO4 — CID 11010346

IUPAC(2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESO=C1OC[C@H](c2ccccc2)N2O[C@H](CO)C[C@@H]12
InChIInChI=1S/C13H15NO4/c15-7-10-6-11-13(16)17-8-12(14(11)18-10)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11-,12+/m0/s1
InChIKeyQCGPKVPGBDFSFU-SDDRHHMPSA-N
MW249.27 g/mol
LogP0.65
Rot. Bonds2

About (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

(2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (PubChem CID 11010346) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
PubChem CID11010346
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESO=C1OC[C@H](c2ccccc2)N2O[C@H](CO)C[C@@H]12
InChIInChI=1S/C13H15NO4/c15-7-10-6-11-13(16)17-8-12(14(11)18-10)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11-,12+/m0/s1
InChIKeyQCGPKVPGBDFSFU-SDDRHHMPSA-N
XLogP0.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The IUPAC name of (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (CID 11010346) is (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.
What is the SMILES notation for (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The canonical SMILES for (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is O=C1OC[C@H](c2ccccc2)N2O[C@H](CO)C[C@@H]12.
What is the InChIKey of (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The InChIKey is QCGPKVPGBDFSFU-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H15NO4/c15-7-10-6-11-13(16)17-8-12(14(11)18-10)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11-,12+/m0/s1.
What are the key properties of (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
(2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one has a molecular weight of 249.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7S)-2-(hydroxymethyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is sourced from PubChem (CID 11010346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).