(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C15H13NO3 — CID 11903873

IUPAC(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C15H13NO3/c1-15-8-7-10(19-15)11-12(15)14(18)16(13(11)17)9-5-3-2-4-6-9/h2-8,10-12H,1H3/t10-,11-,12-,15+/m1/s1
InChIKeyJXNRULRHASYXOD-BLTAXRJOSA-N
MW255.27 g/mol
LogP1.52
Rot. Bonds1

About (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 11903873) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID11903873
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C15H13NO3/c1-15-8-7-10(19-15)11-12(15)14(18)16(13(11)17)9-5-3-2-4-6-9/h2-8,10-12H,1H3/t10-,11-,12-,15+/m1/s1
InChIKeyJXNRULRHASYXOD-BLTAXRJOSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126284059
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4S,7R,7aS)-2-(4-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2189413
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198283
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11905262
3-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 18389497
(3aR,4R,7S,7aR)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 40559012
(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763492
4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98068465
4-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98197954

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 11903873) is (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JXNRULRHASYXOD-BLTAXRJOSA-N. The full InChI is InChI=1S/C15H13NO3/c1-15-8-7-10(19-15)11-12(15)14(18)16(13(11)17)9-5-3-2-4-6-9/h2-8,10-12H,1H3/t10-,11-,12-,15+/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 255.27 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11903873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).