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

C33H31NO6 — CID 6665322

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

(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665322) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665322
• Molecular Formula: C33H31NO6
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.22
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(OCc5ccccc5)cc4O)C4=C(C[C@H]32)C(=O)C=C(C)C4=O)C1=O
• InChI: InChI=1S/C33H31NO6/c1-3-13-34-32(38)23-12-11-21-24(29(23)33(34)39)16-25-26(35)14-18(2)31(37)30(25)28(21)22-10-9-20(15-27(22)36)40-17-19-7-5-4-6-8-19/h4-11,14-15,23-24,28-29,36H,3,12-13,16-17H2,1-2H3/t23-,24+,28+,29-/m0/s1
• InChIKey: GAAUBWNZSRNMJB-OTEJSBPHSA-N
• XLogP: 4.81
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.81
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 (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665322) is (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(OCc5ccccc5)cc4O)C4=C(C[C@H]32)C(=O)C=C(C)C4=O)C1=O.

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

The InChIKey is GAAUBWNZSRNMJB-OTEJSBPHSA-N. The full InChI is InChI=1S/C33H31NO6/c1-3-13-34-32(38)23-12-11-21-24(29(23)33(34)39)16-25-26(35)14-18(2)31(37)30(25)28(21)22-10-9-20(15-27(22)36)40-17-19-7-5-4-6-8-19/h4-11,14-15,23-24,28-29,36H,3,12-13,16-17H2,1-2H3/t23-,24+,28+,29-/m0/s1.

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

(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 537.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).