(2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

C15H17NO4 — CID 11184934

IUPAC(2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)OC[C@H](C)N2O1
InChIInChI=1S/C15H17NO4/c1-10-9-19-14(18)15(12-6-4-3-5-7-12)8-13(11(2)17)20-16(10)15/h3-7,10,13H,8-9H2,1-2H3/t10-,13-,15+/m0/s1
InChIKeyUZCBSYYAJMFWAQ-VZJVUDMVSA-N
MW275.30 g/mol
LogP1.42
Rot. Bonds2

About (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

(2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (PubChem CID 11184934) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
PubChem CID11184934
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)OC[C@H](C)N2O1
InChIInChI=1S/C15H17NO4/c1-10-9-19-14(18)15(12-6-4-3-5-7-12)8-13(11(2)17)20-16(10)15/h3-7,10,13H,8-9H2,1-2H3/t10-,13-,15+/m0/s1
InChIKeyUZCBSYYAJMFWAQ-VZJVUDMVSA-N
XLogP1.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The IUPAC name of (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (CID 11184934) is (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.
What is the SMILES notation for (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The canonical SMILES for (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is CC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)OC[C@H](C)N2O1.
What is the InChIKey of (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The InChIKey is UZCBSYYAJMFWAQ-VZJVUDMVSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10-9-19-14(18)15(12-6-4-3-5-7-12)8-13(11(2)17)20-16(10)15/h3-7,10,13H,8-9H2,1-2H3/t10-,13-,15+/m0/s1.
What are the key properties of (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
(2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one has a molecular weight of 275.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is sourced from PubChem (CID 11184934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).