(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H34N2O5 — CID 6659940

About (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659940) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6659940
• Molecular Formula: C35H34N2O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.25
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2ccc3ccccc3c2O)C1=O
• InChI: InChI=1S/C35H34N2O5/c1-34(2,3)37-30(39)23-17-16-22-25(27(23)32(37)41)18-26-31(40)36(20-11-6-5-7-12-20)33(42)35(26,4)28(22)24-15-14-19-10-8-9-13-21(19)29(24)38/h5-16,23,25-28,38H,17-18H2,1-4H3/t23-,25+,26-,27-,28+,35+/m0/s1
• InChIKey: LJXFOBHPHDYAAF-VYOBVEINSA-N
• XLogP: 5.57
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659940) is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2ccc3ccccc3c2O)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is LJXFOBHPHDYAAF-VYOBVEINSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-34(2,3)37-30(39)23-17-16-22-25(27(23)32(37)41)18-26-31(40)36(20-11-6-5-7-12-20)33(42)35(26,4)28(22)24-15-14-19-10-8-9-13-21(19)29(24)38/h5-16,23,25-28,38H,17-18H2,1-4H3/t23-,25+,26-,27-,28+,35+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 562.67 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).