(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H18N2O4 — CID 7707752

IUPAC(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccco2)C1=O
InChIInChI=1S/C22H18N2O4/c1-14-8-5-6-11-16(14)23-21(25)18-19(17-12-7-13-27-17)24(28-20(18)22(23)26)15-9-3-2-4-10-15/h2-13,18-20H,1H3/t18-,19+,20-/m1/s1
InChIKeyGDRZUJHCHDPAKO-HSALFYBXSA-N
MW374.40 g/mol
LogP3.64
Rot. Bonds3

About (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7707752) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7707752
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccco2)C1=O
InChIInChI=1S/C22H18N2O4/c1-14-8-5-6-11-16(14)23-21(25)18-19(17-12-7-13-27-17)24(28-20(18)22(23)26)15-9-3-2-4-10-15/h2-13,18-20H,1H3/t18-,19+,20-/m1/s1
InChIKeyGDRZUJHCHDPAKO-HSALFYBXSA-N
XLogP3.64
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.64
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

(3S,3aS,6aS)-3-(furan-2-yl)-2-(2-methylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131713
(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986941
3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2865812
(3R,3aS,6aR)-3,5-bis(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2044007
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896898
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6970358
3-(furan-2-yl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2866427
(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
(3S,3aS,6aR)-3-(furan-2-yl)-5-(4-morpholin-4-ylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131615
(3R,3aR,6aS)-3-(furan-2-yl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 46901200
(3R,3aS,6aR)-3-(2-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509568
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6983881

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7707752) is (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccco2)C1=O.
What is the InChIKey of (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GDRZUJHCHDPAKO-HSALFYBXSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-14-8-5-6-11-16(14)23-21(25)18-19(17-12-7-13-27-17)24(28-20(18)22(23)26)15-9-3-2-4-10-15/h2-13,18-20H,1H3/t18-,19+,20-/m1/s1.
What are the key properties of (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 374.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7707752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).