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

C16H15NO3 — CID 7348711

IUPAC(3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C16H15NO3/c1-8-4-3-5-9(2)14(8)17-15(18)12-10-6-7-11(20-10)13(12)16(17)19/h3-7,10-13H,1-2H3/t10-,11+,12+,13-
InChIKeyLZFKGFXHFPNEEJ-FNFFVJSTSA-N
MW269.30 g/mol
LogP1.75
Rot. Bonds1

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

(3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 7348711) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID7348711
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C16H15NO3/c1-8-4-3-5-9(2)14(8)17-15(18)12-10-6-7-11(20-10)13(12)16(17)19/h3-7,10-13H,1-2H3/t10-,11+,12+,13-
InChIKeyLZFKGFXHFPNEEJ-FNFFVJSTSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.75
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 (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 7348711) is (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2O1.
What is the InChIKey of (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LZFKGFXHFPNEEJ-FNFFVJSTSA-N. The full InChI is InChI=1S/C16H15NO3/c1-8-4-3-5-9(2)14(8)17-15(18)12-10-6-7-11(20-10)13(12)16(17)19/h3-7,10-13H,1-2H3/t10-,11+,12+,13-.
What are the key properties of (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 7348711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).