(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione

C20H21NO4 — CID 6636517

IUPAC(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)C=CC(=O)[C@@H]3CC[C@H]2C1=O
InChIInChI=1S/C20H21NO4/c1-11(12-5-3-2-4-6-12)21-19(24)14-8-7-13-15(22)9-10-16(23)17(13)18(14)20(21)25/h2-6,9-11,13-14,16-18,23H,7-8H2,1H3/t11-,13-,14+,16+,17+,18+/m0/s1
InChIKeyYPJQUQCYASEHHE-MOYYJVKCSA-N
MW339.39 g/mol
LogP1.87
Rot. Bonds2

About (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione

(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione (PubChem CID 6636517) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione.

Molecular Properties

Compound Name(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
PubChem CID6636517
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)C=CC(=O)[C@@H]3CC[C@H]2C1=O
InChIInChI=1S/C20H21NO4/c1-11(12-5-3-2-4-6-12)21-19(24)14-8-7-13-15(22)9-10-16(23)17(13)18(14)20(21)25/h2-6,9-11,13-14,16-18,23H,7-8H2,1H3/t11-,13-,14+,16+,17+,18+/m0/s1
InChIKeyYPJQUQCYASEHHE-MOYYJVKCSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione 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,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The IUPAC name of (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione (CID 6636517) is (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione.
What is the SMILES notation for (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The canonical SMILES for (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)C=CC(=O)[C@@H]3CC[C@H]2C1=O.
What is the InChIKey of (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The InChIKey is YPJQUQCYASEHHE-MOYYJVKCSA-N. The full InChI is InChI=1S/C20H21NO4/c1-11(12-5-3-2-4-6-12)21-19(24)14-8-7-13-15(22)9-10-16(23)17(13)18(14)20(21)25/h2-6,9-11,13-14,16-18,23H,7-8H2,1H3/t11-,13-,14+,16+,17+,18+/m0/s1.
What are the key properties of (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione has a molecular weight of 339.39 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is sourced from PubChem (CID 6636517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).