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

C19H19NO4 — CID 16758805

IUPAC(3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESO=C1C=C[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@H]12
InChIInChI=1S/C19H19NO4/c21-14-8-9-15(22)16-12(14)6-7-13-17(16)19(24)20(18(13)23)10-11-4-2-1-3-5-11/h1-5,8-9,12-13,15-17,22H,6-7,10H2/t12-,13-,15-,16+,17-/m1/s1
InChIKeyXZDMHZDEJYFJDJ-LYHPXFHOSA-N
MW325.36 g/mol
LogP1.31
Rot. Bonds2

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

(3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione (PubChem CID 16758805) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione.

Molecular Properties

Compound Name(3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
PubChem CID16758805
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESO=C1C=C[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@H]12
InChIInChI=1S/C19H19NO4/c21-14-8-9-15(22)16-12(14)6-7-13-17(16)19(24)20(18(13)23)10-11-4-2-1-3-5-11/h1-5,8-9,12-13,15-17,22H,6-7,10H2/t12-,13-,15-,16+,17-/m1/s1
InChIKeyXZDMHZDEJYFJDJ-LYHPXFHOSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-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

Related Compounds

(3aR,5aS,8R,9S,9aR,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 16758796
(3aR,5aS,9R,9aR,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 16758810
(3aR,5aS,8R,9S,9aR,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 16758790
(3aR,5aS,8R,9S,9aR,9bS)-8,9-dihydroxy-2-[(1R)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 16758818
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23863275
(3aR,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 5732634
(3aR,5aR,9R,9aS,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 5732658
(3aR,5aR,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1R)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 6636228
(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
(3aR,5aR,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 6636569
(3aR,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 6636686
(3aR,5aR,8R,9S,9aS,9bS)-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 6636725

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The IUPAC name of (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione (CID 16758805) is (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione.
What is the SMILES notation for (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The canonical SMILES for (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is O=C1C=C[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@H]12.
What is the InChIKey of (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The InChIKey is XZDMHZDEJYFJDJ-LYHPXFHOSA-N. The full InChI is InChI=1S/C19H19NO4/c21-14-8-9-15(22)16-12(14)6-7-13-17(16)19(24)20(18(13)23)10-11-4-2-1-3-5-11/h1-5,8-9,12-13,15-17,22H,6-7,10H2/t12-,13-,15-,16+,17-/m1/s1.
What are the key properties of (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione?
(3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione has a molecular weight of 325.36 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9R,9aR,9bS)-2-benzyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is sourced from PubChem (CID 16758805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).