(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C19H19NO5 — CID 126283474

IUPAC(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C4OCCO4)C=C[C@H]3O2)cc1C
InChIInChI=1S/C19H19NO5/c1-10-3-4-12(9-11(10)2)20-16(21)14-13-5-6-19(25-13,15(14)17(20)22)18-23-7-8-24-18/h3-6,9,13-15,18H,7-8H2,1-2H3/t13-,14-,15+,19-/m1/s1
InChIKeyBOWHLVUTNMFPIW-BKEDOTJMSA-N
MW341.36 g/mol
LogP1.49
Rot. Bonds2

About (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 126283474) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID126283474
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C4OCCO4)C=C[C@H]3O2)cc1C
InChIInChI=1S/C19H19NO5/c1-10-3-4-12(9-11(10)2)20-16(21)14-13-5-6-19(25-13,15(14)17(20)22)18-23-7-8-24-18/h3-6,9,13-15,18H,7-8H2,1-2H3/t13-,14-,15+,19-/m1/s1
InChIKeyBOWHLVUTNMFPIW-BKEDOTJMSA-N
XLogP1.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126291211
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126286226
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763406
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857
[[(3aS,4R,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897681
(1R,2S,6S,7S)-4-(3,4-dimethylphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6542380
4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3242877
(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198638
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955
7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2858662

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 126283474) is (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C4OCCO4)C=C[C@H]3O2)cc1C.
What is the InChIKey of (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BOWHLVUTNMFPIW-BKEDOTJMSA-N. The full InChI is InChI=1S/C19H19NO5/c1-10-3-4-12(9-11(10)2)20-16(21)14-13-5-6-19(25-13,15(14)17(20)22)18-23-7-8-24-18/h3-6,9,13-15,18H,7-8H2,1-2H3/t13-,14-,15+,19-/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 341.36 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 126283474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).