(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H24N2O3 — CID 6580556

IUPAC(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C26H24N2O3/c1-16-14-17(2)22(18(3)15-16)27-25(29)21-23(19-10-6-4-7-11-19)28(31-24(21)26(27)30)20-12-8-5-9-13-20/h4-15,21,23-24H,1-3H3/t21-,23-,24-/m0/s1
InChIKeyGRSVHQCKZAIOBQ-XWGVYQGASA-N
MW412.49 g/mol
LogP4.66
Rot. Bonds3

About (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6580556) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6580556
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C26H24N2O3/c1-16-14-17(2)22(18(3)15-16)27-25(29)21-23(19-10-6-4-7-11-19)28(31-24(21)26(27)30)20-12-8-5-9-13-20/h4-15,21,23-24H,1-3H3/t21-,23-,24-/m0/s1
InChIKeyGRSVHQCKZAIOBQ-XWGVYQGASA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aS)-3-(4-methylphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98160675
(3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 129422186
(3S,3aR,6aS)-5-(2,6-dimethylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906805
(3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6577705
(3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906839
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
(3S,3aR,6aR)-5-(3-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98348982
(3S,3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7461349
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3509247
(3R,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172326

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6580556) is (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc(C)c(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)c(C)c1.
What is the InChIKey of (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GRSVHQCKZAIOBQ-XWGVYQGASA-N. The full InChI is InChI=1S/C26H24N2O3/c1-16-14-17(2)22(18(3)15-16)27-25(29)21-23(19-10-6-4-7-11-19)28(31-24(21)26(27)30)20-12-8-5-9-13-20/h4-15,21,23-24H,1-3H3/t21-,23-,24-/m0/s1.
What are the key properties of (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 412.49 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6580556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).