(3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H30INO6 — CID 6666517

About (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666517) has the molecular formula C32H30INO6 and a molecular weight of 651.50 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666517
• Molecular Formula: C32H30INO6
• Molecular Weight: 651.50 g/mol
• Exact Mass: 651.11
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]43)[C@H](c3ccccc3OCCO)[C@]2(C)C1=O
• InChI: InChI=1S/C32H30INO6/c1-17-15-25(36)24-16-23-20(28(32(24,2)29(17)37)21-5-3-4-6-26(21)40-14-13-35)11-12-22-27(23)31(39)34(30(22)38)19-9-7-18(33)8-10-19/h3-11,15,22-24,27-28,35H,12-14,16H2,1-2H3/t22-,23+,24-,27-,28+,32+/m0/s1
• InChIKey: DNUNCSHTHKTPMV-JJDDCSSXSA-N
• XLogP: 4.62
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.50
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666517) is (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]43)[C@H](c3ccccc3OCCO)[C@]2(C)C1=O.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is DNUNCSHTHKTPMV-JJDDCSSXSA-N. The full InChI is InChI=1S/C32H30INO6/c1-17-15-25(36)24-16-23-20(28(32(24,2)29(17)37)21-5-3-4-6-26(21)40-14-13-35)11-12-22-27(23)31(39)34(30(22)38)19-9-7-18(33)8-10-19/h3-11,15,22-24,27-28,35H,12-14,16H2,1-2H3/t22-,23+,24-,27-,28+,32+/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 651.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).