(3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H33N3O6 — CID 6653655

About (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653655) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653655
• Molecular Formula: C34H33N3O6
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.24
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(CO)o2)C1=O
• InChI: InChI=1S/C34H33N3O6/c1-3-36-30(39)24-15-14-23-25(28(24)32(36)41)17-26-31(40)37(35-21-11-9-19(2)10-12-21)33(42)34(26,20-7-5-4-6-8-20)29(23)27-16-13-22(18-38)43-27/h4-14,16,24-26,28-29,35,38H,3,15,17-18H2,1-2H3/t24-,25+,26-,28-,29+,34+/m0/s1
• InChIKey: ANAKRUDRDYQUFN-DRBRCFDKSA-N
• XLogP: 4.09
• TPSA: 120.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653655) is (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(CO)o2)C1=O.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ANAKRUDRDYQUFN-DRBRCFDKSA-N. The full InChI is InChI=1S/C34H33N3O6/c1-3-36-30(39)24-15-14-23-25(28(24)32(36)41)17-26-31(40)37(35-21-11-9-19(2)10-12-21)33(42)34(26,20-7-5-4-6-8-20)29(23)27-16-13-22(18-38)43-27/h4-14,16,24-26,28-29,35,38H,3,15,17-18H2,1-2H3/t24-,25+,26-,28-,29+,34+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 579.65 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).