(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

C27H26N2O6 — CID 6580596

IUPAC(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
SMILESCCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O6/c1-3-15-34-20-12-10-18(11-13-20)28-26(31)23-24(17-9-14-21(30)22(16-17)33-2)29(35-25(23)27(28)32)19-7-5-4-6-8-19/h4-14,16,23-25,30H,3,15H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeyNQPPPVRLHXBNOG-SDHOMARFSA-N
MW474.51 g/mol
LogP4.24
Rot. Bonds7

About (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

(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 (PubChem CID 6580596) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6580596
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name(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
SMILESCCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O6/c1-3-15-34-20-12-10-18(11-13-20)28-26(31)23-24(17-9-14-21(30)22(16-17)33-2)29(35-25(23)27(28)32)19-7-5-4-6-8-19/h4-14,16,23-25,30H,3,15H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeyNQPPPVRLHXBNOG-SDHOMARFSA-N
XLogP4.24
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773812
(3R,3aR,6aS)-3-(3-bromo-4-methoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98182790
(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
(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
(3S,3aS,6aR)-2,3-diphenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100871738
(3S,3aR,6aS)-3-(4-butoxy-3-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51579367
(3S,3aR,6aR)-3-(4-butoxy-3-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27870764
(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
(3R,3aR,6aR)-3-(4-ethoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360898
(3S,3aS,6aS)-3-(4-butoxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92540763
(3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457230

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is NQPPPVRLHXBNOG-SDHOMARFSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-3-15-34-20-12-10-18(11-13-20)28-26(31)23-24(17-9-14-21(30)22(16-17)33-2)29(35-25(23)27(28)32)19-7-5-4-6-8-19/h4-14,16,23-25,30H,3,15H2,1-2H3/t23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6580596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).