(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H22N2O4 — CID 57387837

IUPAC(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2O[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]2c2ccccc2O)cc1
InChIInChI=1S/C25H22N2O4/c1-16-11-13-18(14-12-16)27-22(19-9-5-6-10-20(19)28)21-23(31-27)25(30)26(24(21)29)15-17-7-3-2-4-8-17/h2-14,21-23,28H,15H2,1H3/t21-,22-,23+/m0/s1
InChIKeyXZDVPOZUMMQCTN-RJGXRXQPSA-N
MW414.46 g/mol
LogP3.75
Rot. Bonds4

About (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 57387837) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID57387837
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2O[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]2c2ccccc2O)cc1
InChIInChI=1S/C25H22N2O4/c1-16-11-13-18(14-12-16)27-22(19-9-5-6-10-20(19)28)21-23(31-27)25(30)26(24(21)29)15-17-7-3-2-4-8-17/h2-14,21-23,28H,15H2,1H3/t21-,22-,23+/m0/s1
InChIKeyXZDVPOZUMMQCTN-RJGXRXQPSA-N
XLogP3.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707273
(3S,3aS,6aS)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913727
5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5210517
(3R,3aS,6aR)-5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7731975
(3S,3aR,6aR)-5-benzyl-3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819754
(3S,3aR,6aR)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7005801
(3R,3aS,6aS)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578353
(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360916
(3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423122
(3R,3aR,6aR)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100868114
(3S,3aR,6aR)-5-benzyl-3-(3-hydroxy-4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98183838
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7431798

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 57387837) is (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2O[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]2c2ccccc2O)cc1.
What is the InChIKey of (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XZDVPOZUMMQCTN-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-11-13-18(14-12-16)27-22(19-9-5-6-10-20(19)28)21-23(31-27)25(30)26(24(21)29)15-17-7-3-2-4-8-17/h2-14,21-23,28H,15H2,1H3/t21-,22-,23+/m0/s1.
What are the key properties of (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 414.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 57387837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).