(3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H26BrNO5 — CID 6663246

About (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663246) has the molecular formula C30H26BrNO5 and a molecular weight of 560.44 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663246
• Molecular Formula: C30H26BrNO5
• Molecular Weight: 560.44 g/mol
• Exact Mass: 559.10
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(O)c5ccccc45)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C30H26BrNO5/c1-30(2,3)32-28(36)18-9-8-17-19(25(18)29(32)37)12-20-26(23(34)13-21(31)27(20)35)24(17)16-10-11-22(33)15-7-5-4-6-14(15)16/h4-8,10-11,13,18-19,24-25,33H,9,12H2,1-3H3/t18-,19+,24-,25-/m0/s1
• InChIKey: JJGBVMGYHSJOAA-JHFSOIRNSA-N
• XLogP: 5.11
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663246) is (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(O)c5ccccc45)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is JJGBVMGYHSJOAA-JHFSOIRNSA-N. The full InChI is InChI=1S/C30H26BrNO5/c1-30(2,3)32-28(36)18-9-8-17-19(25(18)29(32)37)12-20-26(23(34)13-21(31)27(20)35)24(17)16-10-11-22(33)15-7-5-4-6-14(15)16/h4-8,10-11,13,18-19,24-25,33H,9,12H2,1-3H3/t18-,19+,24-,25-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 560.44 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).