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

C20H18N2O5 — CID 7660506

IUPAC(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1
InChIInChI=1S/C20H18N2O5/c1-11-4-6-12(7-5-11)22-19(23)16-17(21-27-18(16)20(22)24)14-10-13(25-2)8-9-15(14)26-3/h4-10,16,18H,1-3H3/t16-,18+/m1/s1
InChIKeyCYUJVYKJPTVGAH-AEFFLSMTSA-N
MW366.37 g/mol
LogP2.30
Rot. Bonds4

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

(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7660506) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7660506
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1
InChIInChI=1S/C20H18N2O5/c1-11-4-6-12(7-5-11)22-19(23)16-17(21-27-18(16)20(22)24)14-10-13(25-2)8-9-15(14)26-3/h4-10,16,18H,1-3H3/t16-,18+/m1/s1
InChIKeyCYUJVYKJPTVGAH-AEFFLSMTSA-N
XLogP2.30
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7660506) is (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1.
What is the InChIKey of (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CYUJVYKJPTVGAH-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-11-4-6-12(7-5-11)22-19(23)16-17(21-27-18(16)20(22)24)14-10-13(25-2)8-9-15(14)26-3/h4-10,16,18H,1-3H3/t16-,18+/m1/s1.
What are the key properties of (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 366.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7660506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).