(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H19NO4 — CID 6710254

IUPAC(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](CC=C(CO)[C@@H]2CO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19NO4/c19-9-12-6-7-13-15(14(12)10-20)17(22)18(16(13)21)8-11-4-2-1-3-5-11/h1-6,13-15,19-20H,7-10H2/t13-,14+,15-/m1/s1
InChIKeyQJJGFECXNBWVMQ-QLFBSQMISA-N
MW301.34 g/mol
LogP0.72
Rot. Bonds4

About (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6710254) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6710254
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](CC=C(CO)[C@@H]2CO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19NO4/c19-9-12-6-7-13-15(14(12)10-20)17(22)18(16(13)21)8-11-4-2-1-3-5-11/h1-6,13-15,19-20H,7-10H2/t13-,14+,15-/m1/s1
InChIKeyQJJGFECXNBWVMQ-QLFBSQMISA-N
XLogP0.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-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 (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6710254) is (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@@H](CC=C(CO)[C@@H]2CO)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QJJGFECXNBWVMQ-QLFBSQMISA-N. The full InChI is InChI=1S/C17H19NO4/c19-9-12-6-7-13-15(14(12)10-20)17(22)18(16(13)21)8-11-4-2-1-3-5-11/h1-6,13-15,19-20H,7-10H2/t13-,14+,15-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 301.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-benzyl-4,5-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6710254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).