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

C35H29NO5 — CID 3699530

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

6-(3-hydroxyphenyl)-2-methyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3699530) has the molecular formula C35H29NO5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-2-methyl-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: 6-(3-hydroxyphenyl)-2-methyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3699530
• Molecular Formula: C35H29NO5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 6-(3-hydroxyphenyl)-2-methyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CN1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3cccc(O)c3)C2C1=O
• InChI: InChI=1S/C35H29NO5/c1-36-33(40)25-16-15-24-27(30(25)34(36)41)18-28-32(39)26(20-9-4-2-5-10-20)19-29(38)35(28,22-12-6-3-7-13-22)31(24)21-11-8-14-23(37)17-21/h2-15,17,19,25,27-28,30-31,37H,16,18H2,1H3
• InChIKey: KVEMHECWFJSUJU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyphenyl)-2-methyl-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 6-(3-hydroxyphenyl)-2-methyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3699530) is 6-(3-hydroxyphenyl)-2-methyl-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 6-(3-hydroxyphenyl)-2-methyl-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 6-(3-hydroxyphenyl)-2-methyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CN1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3cccc(O)c3)C2C1=O.

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

The InChIKey is KVEMHECWFJSUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO5/c1-36-33(40)25-16-15-24-27(30(25)34(36)41)18-28-32(39)26(20-9-4-2-5-10-20)19-29(38)35(28,22-12-6-3-7-13-22)31(24)21-11-8-14-23(37)17-21/h2-15,17,19,25,27-28,30-31,37H,16,18H2,1H3.

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

6-(3-hydroxyphenyl)-2-methyl-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 543.62 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxyphenyl)-2-methyl-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 3699530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).