(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C35H35IN2O5 — CID 23805815

About (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805815) has the molecular formula C35H35IN2O5 and a molecular weight of 690.58 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23805815
• Molecular Formula: C35H35IN2O5
• Molecular Weight: 690.58 g/mol
• Exact Mass: 690.16
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: COc1cc(/C=C(\C)CC[C@H]2OC[C@H]3C2=C(C)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)cc(I)c1O
• InChI: InChI=1S/C35H35IN2O5/c1-20(15-22-17-28(36)33(39)30(18-22)42-3)9-14-29-31-21(2)16-26-32(27(31)19-43-29)35(41)38(34(26)40)25-12-10-24(11-13-25)37-23-7-5-4-6-8-23/h4-8,10-13,15,17-18,26-27,29,32,37,39H,9,14,16,19H2,1-3H3/b20-15+/t26-,27+,29-,32-/m1/s1
• InChIKey: BXYANMRMNFGFLE-HVOHVTIPSA-N
• XLogP: 7.47
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.58
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
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 (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805815) is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COc1cc(/C=C(\C)CC[C@H]2OC[C@H]3C2=C(C)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)cc(I)c1O.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is BXYANMRMNFGFLE-HVOHVTIPSA-N. The full InChI is InChI=1S/C35H35IN2O5/c1-20(15-22-17-28(36)33(39)30(18-22)42-3)9-14-29-31-21(2)16-26-32(27(31)19-43-29)35(41)38(34(26)40)25-12-10-24(11-13-25)37-23-7-5-4-6-8-23/h4-8,10-13,15,17-18,26-27,29,32,37,39H,9,14,16,19H2,1-3H3/b20-15+/t26-,27+,29-,32-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 690.58 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).