(3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H20N2O5 — CID 124556368

IUPAC(3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]23)cc1OC
InChIInChI=1S/C21H20N2O5/c1-11-7-12(2)9-14(8-11)23-20(24)17-18(22-28-19(17)21(23)25)13-5-6-15(26-3)16(10-13)27-4/h5-10,17,19H,1-4H3/t17-,19+/m0/s1
InChIKeyIOINAOMRLPSKEW-PKOBYXMFSA-N
MW380.40 g/mol
LogP2.61
Rot. Bonds4

About (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124556368) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID124556368
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]23)cc1OC
InChIInChI=1S/C21H20N2O5/c1-11-7-12(2)9-14(8-11)23-20(24)17-18(22-28-19(17)21(23)25)13-5-6-15(26-3)16(10-13)27-4/h5-10,17,19H,1-4H3/t17-,19+/m0/s1
InChIKeyIOINAOMRLPSKEW-PKOBYXMFSA-N
XLogP2.61
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3780249
(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40611429
(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11909872
(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27806646
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660506
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660376
(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7602863
(3aS,6aR)-3-(4-bromophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27815821
(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198426
5-(2-methoxy-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3407910
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124556368) is (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2=NO[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]23)cc1OC.
What is the InChIKey of (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is IOINAOMRLPSKEW-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-11-7-12(2)9-14(8-11)23-20(24)17-18(22-28-19(17)21(23)25)13-5-6-15(26-3)16(10-13)27-4/h5-10,17,19H,1-4H3/t17-,19+/m0/s1.
What are the key properties of (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 380.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124556368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).