(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H26BrNO6S — CID 6662284

About (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662284) has the molecular formula C34H26BrNO6S and a molecular weight of 656.55 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-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-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662284
• Molecular Formula: C34H26BrNO6S
• Molecular Weight: 656.55 g/mol
• Exact Mass: 655.07
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(OCc3ccccc3)cc1O)C1=CC[C@@H]3C(=O)N(Cc4cccs4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C34H26BrNO6S/c35-26-15-28(38)31-25(32(26)39)14-24-21(10-11-23-30(24)34(41)36(33(23)40)16-20-7-4-12-43-20)29(31)22-9-8-19(13-27(22)37)42-17-18-5-2-1-3-6-18/h1-10,12-13,15,23-24,29-30,37H,11,14,16-17H2/t23-,24+,29+,30-/m0/s1
• InChIKey: XWYPCOBIJXFPQV-JPBZRQQJSA-N
• XLogP: 5.99
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-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-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662284) is (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-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-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-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-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(OCc3ccccc3)cc1O)C1=CC[C@@H]3C(=O)N(Cc4cccs4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is XWYPCOBIJXFPQV-JPBZRQQJSA-N. The full InChI is InChI=1S/C34H26BrNO6S/c35-26-15-28(38)31-25(32(26)39)14-24-21(10-11-23-30(24)34(41)36(33(23)40)16-20-7-4-12-43-20)29(31)22-9-8-19(13-27(22)37)42-17-18-5-2-1-3-6-18/h1-10,12-13,15,23-24,29-30,37H,11,14,16-17H2/t23-,24+,29+,30-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 656.55 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).