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

C27H26N2O4 — CID 6577705

IUPAC(3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc([C@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-16-13-17(2)23(18(3)14-16)28-26(30)22-24(19-9-8-12-21(15-19)32-4)29(33-25(22)27(28)31)20-10-6-5-7-11-20/h5-15,22,24-25H,1-4H3/t22-,24-,25-/m0/s1
InChIKeyGCMPOJXQRBLRKU-HVCNVCAESA-N
MW442.52 g/mol
LogP4.67
Rot. Bonds4

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

(3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6577705) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6577705
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc([C@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-16-13-17(2)23(18(3)14-16)28-26(30)22-24(19-9-8-12-21(15-19)32-4)29(33-25(22)27(28)31)20-10-6-5-7-11-20/h5-15,22,24-25H,1-4H3/t22-,24-,25-/m0/s1
InChIKeyGCMPOJXQRBLRKU-HVCNVCAESA-N
XLogP4.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494367
(3S,3aS,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494368
(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580556
(3R,3aR,6aS)-3-(4-methylphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98160675
(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27817606
(3R,3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98154398
(3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 129422186
(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100879495
(3S,3aS,6aR)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347010
(3S,3aR,6aR)-3-(3-methoxyphenyl)-5-naphthalen-2-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351885
(3R,3aS,6aS)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580761
(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 97267159

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6577705) is (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc([C@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c1.
What is the InChIKey of (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GCMPOJXQRBLRKU-HVCNVCAESA-N. The full InChI is InChI=1S/C27H26N2O4/c1-16-13-17(2)23(18(3)14-16)28-26(30)22-24(19-9-8-12-21(15-19)32-4)29(33-25(22)27(28)31)20-10-6-5-7-11-20/h5-15,22,24-25H,1-4H3/t22-,24-,25-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 442.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(3-methoxyphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6577705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).