2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H29NO7 — CID 4129074

About 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4129074) has the molecular formula C35H29NO7 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4129074
• Molecular Formula: C35H29NO7
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.19
• IUPAC Name: 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(O)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
• InChI: InChI=1S/C35H29NO7/c1-43-28-16-21(37)12-13-23(28)31-22-14-15-24-30(34(41)36(42)33(24)40)26(22)17-27-32(39)25(19-8-4-2-5-9-19)18-29(38)35(27,31)20-10-6-3-7-11-20/h2-14,16,18,24,26-27,30-31,37,42H,15,17H2,1H3
• InChIKey: XHSXQRRAXHWFIX-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4129074) is 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)ccc1C1C2=CCC3C(=O)N(O)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1.

What is the InChIKey of 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is XHSXQRRAXHWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO7/c1-43-28-16-21(37)12-13-23(28)31-22-14-15-24-30(34(41)36(42)33(24)40)26(22)17-27-32(39)25(19-8-4-2-5-9-19)18-29(38)35(27,31)20-10-6-3-7-11-20/h2-14,16,18,24,26-27,30-31,37,42H,15,17H2,1H3.

What are the key properties of 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 575.62 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4129074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).