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

C33H24INO5 — CID 6666246

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

(3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666246) has the molecular formula C33H24INO5 and a molecular weight of 641.46 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-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)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666246
• Molecular Formula: C33H24INO5
• Molecular Weight: 641.46 g/mol
• Exact Mass: 641.07
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-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](c1ccc3ccccc3c1O)C1=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C33H24INO5/c1-16-14-26(36)25-15-24-21(12-13-23-28(24)33(40)35(32(23)39)19-9-7-18(34)8-10-19)27(29(25)30(16)37)22-11-6-17-4-2-3-5-20(17)31(22)38/h2-12,14,23-24,27-28,38H,13,15H2,1H3/t23-,24+,27+,28-/m0/s1
• InChIKey: UBMFDRAANCOZQZ-COHKGRJRSA-N
• XLogP: 5.78
• 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	641.46
LogP ≤ 5	5.78
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': 'iodine', '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)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-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)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666246) is (3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-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)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-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)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-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](c1ccc3ccccc3c1O)C1=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is UBMFDRAANCOZQZ-COHKGRJRSA-N. The full InChI is InChI=1S/C33H24INO5/c1-16-14-26(36)25-15-24-21(12-13-23-28(24)33(40)35(32(23)39)19-9-7-18(34)8-10-19)27(29(25)30(16)37)22-11-6-17-4-2-3-5-20(17)31(22)38/h2-12,14,23-24,27-28,38H,13,15H2,1H3/t23-,24+,27+,28-/m0/s1.

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

(3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 641.46 g/mol, XLogP of 5.78, 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)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).