(3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C30H30N2O6 — CID 98361213

IUPAC(3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC
InChIInChI=1S/C30H30N2O6/c1-4-17-37-24-16-13-21(18-25(24)36-5-2)27-26-28(38-32(27)23-9-7-6-8-10-23)30(35)31(29(26)34)22-14-11-20(12-15-22)19(3)33/h6-16,18,26-28H,4-5,17H2,1-3H3/t26-,27-,28-/m1/s1
InChIKeyRAYJLBGXBQZTPU-JCYYIGJDSA-N
MW514.58 g/mol
LogP5.13
Rot. Bonds9

About (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98361213) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98361213
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name(3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC
InChIInChI=1S/C30H30N2O6/c1-4-17-37-24-16-13-21(18-25(24)36-5-2)27-26-28(38-32(27)23-9-7-6-8-10-23)30(35)31(29(26)34)22-14-11-20(12-15-22)19(3)33/h6-16,18,26-28H,4-5,17H2,1-3H3/t26-,27-,28-/m1/s1
InChIKeyRAYJLBGXBQZTPU-JCYYIGJDSA-N
XLogP5.13
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 51457440
4-[(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 2023308
(3R,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587777
(3S,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92538905
(3R,3aR,6aS)-5-(4-bromophenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98326624
(3S,3aR,6aS)-3-(3-ethoxy-4-propoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2028337
(3S,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354277
4-[3-(3-ethoxy-4-propoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 3695328
(3S,3aR,6aR)-3-(3-ethoxy-4-propoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358725
(3S,3aR,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51580130
(3S,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359455
(3R,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27866529

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98361213) is (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-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-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC.
What is the InChIKey of (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is RAYJLBGXBQZTPU-JCYYIGJDSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-17-37-24-16-13-21(18-25(24)36-5-2)27-26-28(38-32(27)23-9-7-6-8-10-23)30(35)31(29(26)34)22-14-11-20(12-15-22)19(3)33/h6-16,18,26-28H,4-5,17H2,1-3H3/t26-,27-,28-/m1/s1.
What are the key properties of (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 514.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98361213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).