(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C17H17NO3 — CID 99723998

IUPAC(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3O2)c(C)c1
InChIInChI=1S/C17H17NO3/c1-8-6-9(2)15(10(3)7-8)18-16(19)13-11-4-5-12(21-11)14(13)17(18)20/h4-7,11-14H,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyQJMHXDGAUWAXNM-MQYQWHSLSA-N
MW283.33 g/mol
LogP2.05
Rot. Bonds1

About (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 99723998) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID99723998
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3O2)c(C)c1
InChIInChI=1S/C17H17NO3/c1-8-6-9(2)15(10(3)7-8)18-16(19)13-11-4-5-12(21-11)14(13)17(18)20/h4-7,11-14H,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyQJMHXDGAUWAXNM-MQYQWHSLSA-N
XLogP2.05
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 ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 99723998) is (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3O2)c(C)c1.
What is the InChIKey of (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QJMHXDGAUWAXNM-MQYQWHSLSA-N. The full InChI is InChI=1S/C17H17NO3/c1-8-6-9(2)15(10(3)7-8)18-16(19)13-11-4-5-12(21-11)14(13)17(18)20/h4-7,11-14H,1-3H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 99723998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).