methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C25H20N2O6 — CID 6580584

IUPACmethyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1
InChIInChI=1S/C25H20N2O6/c1-32-25(31)15-11-13-16(14-12-15)26-23(29)20-21(18-9-5-6-10-19(18)28)27(33-22(20)24(26)30)17-7-3-2-4-8-17/h2-14,20-22,28H,1H3/t20-,21-,22-/m0/s1
InChIKeyGNMSAOWUQQBDTJ-FKBYEOEOSA-N
MW444.44 g/mol
LogP3.23
Rot. Bonds4

About methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 6580584) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
PubChem CID6580584
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Namemethyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1
InChIInChI=1S/C25H20N2O6/c1-32-25(31)15-11-13-16(14-12-15)26-23(29)20-21(18-9-5-6-10-19(18)28)27(33-22(20)24(26)30)17-7-3-2-4-8-17/h2-14,20-22,28H,1H3/t20-,21-,22-/m0/s1
InChIKeyGNMSAOWUQQBDTJ-FKBYEOEOSA-N
XLogP3.23
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98174095
methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98390416
4-[(3R,3aS,6aR)-3-(2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70695065
methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51578291
(3R,3aR,6aS)-5-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98165479
methyl 4-[5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 4528092
methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51575967
(3R,3aR,6aS)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903540
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420762
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420763
(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
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441521

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The IUPAC name of methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 6580584) is methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1.
What is the InChIKey of methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The InChIKey is GNMSAOWUQQBDTJ-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-32-25(31)15-11-13-16(14-12-15)26-23(29)20-21(18-9-5-6-10-19(18)28)27(33-22(20)24(26)30)17-7-3-2-4-8-17/h2-14,20-22,28H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 444.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 6580584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).