(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H24BrNO5 — CID 6666207

About (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666207) has the molecular formula C33H24BrNO5 and a molecular weight of 594.46 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666207
• Molecular Formula: C33H24BrNO5
• Molecular Weight: 594.46 g/mol
• Exact Mass: 593.08
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C33H24BrNO5/c1-16-14-26(37)24-15-23-21(11-12-22-27(23)33(40)35(32(22)39)19-9-7-18(34)8-10-19)29(30(24)31(16)38)28-20-5-3-2-4-17(20)6-13-25(28)36/h2-11,13-14,22-23,27,29,36H,12,15H2,1H3/t22-,23+,27-,29+/m0/s1
• InChIKey: BPQAKVYBNXSOMR-XVEYDCJQSA-N
• XLogP: 5.94
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.46
LogP ≤ 5	5.94
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': '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)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666207) is (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-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)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is BPQAKVYBNXSOMR-XVEYDCJQSA-N. The full InChI is InChI=1S/C33H24BrNO5/c1-16-14-26(37)24-15-23-21(11-12-22-27(23)33(40)35(32(22)39)19-9-7-18(34)8-10-19)29(30(24)31(16)38)28-20-5-3-2-4-17(20)6-13-25(28)36/h2-11,13-14,22-23,27,29,36H,12,15H2,1H3/t22-,23+,27-,29+/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 594.46 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).