(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H17NO3 — CID 50897642

IUPAC(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)C=C[C@]3(C)O2)cc1
InChIInChI=1S/C17H17NO3/c1-10-4-6-11(7-5-10)18-14(19)12-13(15(18)20)17(3)9-8-16(12,2)21-17/h4-9,12-13H,1-3H3/t12-,13+,16-,17-/m0/s1
InChIKeyRPKRBWIPIAHOCI-RMHZUWNSSA-N
MW283.33 g/mol
LogP2.22
Rot. Bonds1

About (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 50897642) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID50897642
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)C=C[C@]3(C)O2)cc1
InChIInChI=1S/C17H17NO3/c1-10-4-6-11(7-5-10)18-14(19)12-13(15(18)20)17(3)9-8-16(12,2)21-17/h4-9,12-13H,1-3H3/t12-,13+,16-,17-/m0/s1
InChIKeyRPKRBWIPIAHOCI-RMHZUWNSSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.22
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,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721659
4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 89099413
(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126301285
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025
(3aS,4R,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070919

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 50897642) is (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)C=C[C@]3(C)O2)cc1.
What is the InChIKey of (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RPKRBWIPIAHOCI-RMHZUWNSSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-4-6-11(7-5-10)18-14(19)12-13(15(18)20)17(3)9-8-16(12,2)21-17/h4-9,12-13H,1-3H3/t12-,13+,16-,17-/m0/s1.
What are the key properties of (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 50897642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).