(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

C19H21NO5 — CID 16758790

IUPAC(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
SMILESO=C1C[C@@H](O)[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@H]12
InChIInChI=1S/C19H21NO5/c21-13-8-14(22)17(23)15-11(13)6-7-12-16(15)19(25)20(18(12)24)9-10-4-2-1-3-5-10/h1-5,11-12,14-17,22-23H,6-9H2/t11-,12-,14-,15-,16-,17-/m1/s1
InChIKeyZLPKGXQZXNRBPP-LJFFPRQNSA-N
MW343.38 g/mol
LogP0.51
Rot. Bonds2

About (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

(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 (PubChem CID 16758790) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16758790
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(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
SMILESO=C1C[C@@H](O)[C@@H](O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@H]12
InChIInChI=1S/C19H21NO5/c21-13-8-14(22)17(23)15-11(13)6-7-12-16(15)19(25)20(18(12)24)9-10-4-2-1-3-5-10/h1-5,11-12,14-17,22-23H,6-9H2/t11-,12-,14-,15-,16-,17-/m1/s1
InChIKeyZLPKGXQZXNRBPP-LJFFPRQNSA-N
XLogP0.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H](O)[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,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?
The InChIKey is ZLPKGXQZXNRBPP-LJFFPRQNSA-N. The full InChI is InChI=1S/C19H21NO5/c21-13-8-14(22)17(23)15-11(13)6-7-12-16(15)19(25)20(18(12)24)9-10-4-2-1-3-5-10/h1-5,11-12,14-17,22-23H,6-9H2/t11-,12-,14-,15-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.38 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16758790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).