(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

C25H22N2O5 — CID 98183838

IUPAC(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
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1O
InChIInChI=1S/C25H22N2O5/c1-31-20-13-12-17(14-19(20)28)22-21-23(32-27(22)18-10-6-3-7-11-18)25(30)26(24(21)29)15-16-8-4-2-5-9-16/h2-14,21-23,28H,15H2,1H3/t21-,22-,23-/m1/s1
InChIKeyLEBSQAFYDAPXJL-DNVJHFABSA-N
MW430.46 g/mol
LogP3.45
Rot. Bonds5

About (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

(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 (PubChem CID 98183838) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98183838
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(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
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1O
InChIInChI=1S/C25H22N2O5/c1-31-20-13-12-17(14-19(20)28)22-21-23(32-27(22)18-10-6-3-7-11-18)25(30)26(24(21)29)15-16-8-4-2-5-9-16/h2-14,21-23,28H,15H2,1H3/t21-,22-,23-/m1/s1
InChIKeyLEBSQAFYDAPXJL-DNVJHFABSA-N
XLogP3.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aS)-5-benzyl-3-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528411
(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,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
(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
(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11893086
(3S,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-5-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7273823
(3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576162
(3S,3aR,6aR)-5-benzyl-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27884363
(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
(3R,3aS,6aR)-5-benzyl-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481127
4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
CID 3900137

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1O.
What is the InChIKey of (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?
The InChIKey is LEBSQAFYDAPXJL-DNVJHFABSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-31-20-13-12-17(14-19(20)28)22-21-23(32-27(22)18-10-6-3-7-11-18)25(30)26(24(21)29)15-16-8-4-2-5-9-16/h2-14,21-23,28H,15H2,1H3/t21-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98183838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).