(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H22N2O5 — CID 6580763

IUPAC(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1O
InChIInChI=1S/C25H22N2O5/c1-15-8-6-7-11-18(15)26-24(29)21-22(16-12-13-19(28)20(14-16)31-2)27(32-23(21)25(26)30)17-9-4-3-5-10-17/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m0/s1
InChIKeyVZAFSPQRRKUHIT-VABKMULXSA-N
MW430.46 g/mol
LogP3.76
Rot. Bonds4

About (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6580763) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6580763
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1O
InChIInChI=1S/C25H22N2O5/c1-15-8-6-7-11-18(15)26-24(29)21-22(16-12-13-19(28)20(14-16)31-2)27(32-23(21)25(26)30)17-9-4-3-5-10-17/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m0/s1
InChIKeyVZAFSPQRRKUHIT-VABKMULXSA-N
XLogP3.76
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27764773
(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578629
(3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347866
(3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354533
(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 13413300
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361476
(3S,3aR,6aS)-5-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51577065
(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575336
[4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
CID 100819096
(3R,3aR,6aR)-2,5-bis(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359740
(3R,3aS,6aR)-3-(2-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509568
(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580596

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6580763) is (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1O.
What is the InChIKey of (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VZAFSPQRRKUHIT-VABKMULXSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-15-8-6-7-11-18(15)26-24(29)21-22(16-12-13-19(28)20(14-16)31-2)27(32-23(21)25(26)30)17-9-4-3-5-10-17/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 430.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6580763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).