2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H31NO6 — CID 4653909

About 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4653909) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4653909
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cccc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O
• InChI: InChI=1S/C30H31NO6/c1-15-13-22(32)21-14-20-17(24(26(21)27(15)33)18-9-6-10-23(37-2)28(18)34)11-12-19-25(20)30(36)31(29(19)35)16-7-4-3-5-8-16/h6,9-11,13,16,19-20,24-25,34H,3-5,7-8,12,14H2,1-2H3
• InChIKey: AJPNMEIUVRMUGM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4653909) is 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O.

What is the InChIKey of 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is AJPNMEIUVRMUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-15-13-22(32)21-14-20-17(24(26(21)27(15)33)18-9-6-10-23(37-2)28(18)34)11-12-19-25(20)30(36)31(29(19)35)16-7-4-3-5-8-16/h6,9-11,13,16,19-20,24-25,34H,3-5,7-8,12,14H2,1-2H3.

What are the key properties of 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 501.58 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4653909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).