(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

C12H13NO3 — CID 134985745

IUPAC(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESCN1O[C@@H]2CC(=O)O[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO3/c1-13-11(8-5-3-2-4-6-8)12-9(16-13)7-10(14)15-12/h2-6,9,11-12H,7H2,1H3/t9-,11-,12+/m1/s1
InChIKeyORAXNHXYTZSKLU-JLLWLGSASA-N
MW219.24 g/mol
LogP1.29
Rot. Bonds1

About (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (PubChem CID 134985745) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.

Molecular Properties

Compound Name(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
PubChem CID134985745
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
SMILESCN1O[C@@H]2CC(=O)O[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO3/c1-13-11(8-5-3-2-4-6-8)12-9(16-13)7-10(14)15-12/h2-6,9,11-12H,7H2,1H3/t9-,11-,12+/m1/s1
InChIKeyORAXNHXYTZSKLU-JLLWLGSASA-N
XLogP1.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one with MolForge

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Related Compounds

(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
(3R,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923897
(3S,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924958
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134925203
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
(3S,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923896
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924519
(3R,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924520

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The IUPAC name of (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (CID 134985745) is (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.
What is the SMILES notation for (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The canonical SMILES for (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is CN1O[C@@H]2CC(=O)O[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
The InChIKey is ORAXNHXYTZSKLU-JLLWLGSASA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-11(8-5-3-2-4-6-8)12-9(16-13)7-10(14)15-12/h2-6,9,11-12H,7H2,1H3/t9-,11-,12+/m1/s1.
What are the key properties of (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?
(3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one has a molecular weight of 219.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-2-methyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is sourced from PubChem (CID 134985745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).