(3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione

C30H40N2O5 — CID 16758665

About (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione

(3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (PubChem CID 16758665) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
• PubChem CID: 16758665
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione
• SMILES: CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@H]12
• InChI: InChI=1S/C30H40N2O5/c1-18(2)9-8-10-19(3)15-16-37-31-24-17-25(33)28(34)26-22(24)13-14-23-27(26)30(36)32(29(23)35)20(4)21-11-6-5-7-12-21/h5-7,9,11-12,15,20,22-23,25-28,33-34H,8,10,13-14,16-17H2,1-4H3/b19-15+,31-24-/t20-,22+,23-,25+,26-,27+,28+/m0/s1
• InChIKey: WDLUWTZZMHKUCV-RMTLURMGSA-N
• XLogP: 4.57
• TPSA: 99.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?

The IUPAC name of (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione (CID 16758665) is (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione.

What is the SMILES notation for (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?

The canonical SMILES for (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@H]12.

What is the InChIKey of (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?

The InChIKey is WDLUWTZZMHKUCV-RMTLURMGSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-18(2)9-8-10-19(3)15-16-37-31-24-17-25(33)28(34)26-22(24)13-14-23-27(26)30(36)32(29(23)35)20(4)21-11-6-5-7-12-21/h5-7,9,11-12,15,20,22-23,25-28,33-34H,8,10,13-14,16-17H2,1-4H3/b19-15+,31-24-/t20-,22+,23-,25+,26-,27+,28+/m0/s1.

What are the key properties of (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione?

(3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione has a molecular weight of 508.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aS,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 16758665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).