(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C11H15NO4 — CID 134143387

IUPAC(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(CO)C1=O
InChIInChI=1S/C11H15NO4/c1-10-6-3-4-7(16-6)11(10,5-13)9(15)12(2)8(10)14/h6-7,13H,3-5H2,1-2H3/t6-,7+,10+,11-/m0/s1
InChIKeyRHGKXQLPGZLOFU-HJGGDWJDSA-N
MW225.24 g/mol
LogP-0.47
Rot. Bonds1

About (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 134143387) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID134143387
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(CO)C1=O
InChIInChI=1S/C11H15NO4/c1-10-6-3-4-7(16-6)11(10,5-13)9(15)12(2)8(10)14/h6-7,13H,3-5H2,1-2H3/t6-,7+,10+,11-/m0/s1
InChIKeyRHGKXQLPGZLOFU-HJGGDWJDSA-N
XLogP-0.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 134143387) is (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is CN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(CO)C1=O.
What is the InChIKey of (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RHGKXQLPGZLOFU-HJGGDWJDSA-N. The full InChI is InChI=1S/C11H15NO4/c1-10-6-3-4-7(16-6)11(10,5-13)9(15)12(2)8(10)14/h6-7,13H,3-5H2,1-2H3/t6-,7+,10+,11-/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 225.24 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134143387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).