6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H31NO7 — CID 5051605

About 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5051605) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5051605
• Molecular Formula: C33H31NO7
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.21
• IUPAC Name: 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O
• InChI: InChI=1S/C33H31NO7/c1-3-41-26-6-4-5-21(31(26)38)27-20-11-12-22-28(23(20)16-24-29(27)25(36)15-17(2)30(24)37)33(40)34(32(22)39)14-13-18-7-9-19(35)10-8-18/h4-11,15,22-23,27-28,35,38H,3,12-14,16H2,1-2H3
• InChIKey: VAIXWFKWMAKVNU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5051605) is 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O.

What is the InChIKey of 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is VAIXWFKWMAKVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO7/c1-3-41-26-6-4-5-21(31(26)38)27-20-11-12-22-28(23(20)16-24-29(27)25(36)15-17(2)30(24)37)33(40)34(32(22)39)14-13-18-7-9-19(35)10-8-18/h4-11,15,22-23,27-28,35,38H,3,12-14,16H2,1-2H3.

What are the key properties of 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 553.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethoxy-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5051605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).