(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C18H19NO4 — CID 6550455

IUPAC(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@@]3(C)O2)c(C)c1
InChIInChI=1S/C18H19NO4/c1-10-4-5-12(11(2)8-10)19-15(21)13-14(16(19)22)18(9-20)7-6-17(13,3)23-18/h4-8,13-14,20H,9H2,1-3H3/t13-,14+,17+,18-/m0/s1
InChIKeyGLOJGCJSTYQMNZ-JFTQMJAMSA-N
MW313.35 g/mol
LogP1.50
Rot. Bonds2

About (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 6550455) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID6550455
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@@]3(C)O2)c(C)c1
InChIInChI=1S/C18H19NO4/c1-10-4-5-12(11(2)8-10)19-15(21)13-14(16(19)22)18(9-20)7-6-17(13,3)23-18/h4-8,13-14,20H,9H2,1-3H3/t13-,14+,17+,18-/m0/s1
InChIKeyGLOJGCJSTYQMNZ-JFTQMJAMSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 6550455) is (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@@]3(C)O2)c(C)c1.
What is the InChIKey of (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GLOJGCJSTYQMNZ-JFTQMJAMSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-4-5-12(11(2)8-10)19-15(21)13-14(16(19)22)18(9-20)7-6-17(13,3)23-18/h4-8,13-14,20H,9H2,1-3H3/t13-,14+,17+,18-/m0/s1.
What are the key properties of (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 313.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 6550455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).