(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C40H38IN3O6 — CID 135555884

About (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135555884) has the molecular formula C40H38IN3O6 and a molecular weight of 783.66 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-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-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 135555884
• Molecular Formula: C40H38IN3O6
• Molecular Weight: 783.66 g/mol
• Exact Mass: 783.18
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: COCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C40H38IN3O6/c1-48-22-26-21-30-37(40(47)44(39(30)46)29-14-12-28(13-15-29)43-27-8-4-3-5-9-27)31-23-50-34(36(26)31)16-11-25(33-10-6-7-17-42-33)18-24-19-32(41)38(45)35(20-24)49-2/h3-10,12-15,17-20,30-31,34,37,43,45H,11,16,21-23H2,1-2H3/b25-18-/t30-,31+,34-,37-/m1/s1
• InChIKey: XOIQCIPRSNGMNE-VYFKDMIVSA-N
• XLogP: 7.63
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.66
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-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-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135555884) is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-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-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-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-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is XOIQCIPRSNGMNE-VYFKDMIVSA-N. The full InChI is InChI=1S/C40H38IN3O6/c1-48-22-26-21-30-37(40(47)44(39(30)46)29-14-12-28(13-15-29)43-27-8-4-3-5-9-27)31-23-50-34(36(26)31)16-11-25(33-10-6-7-17-42-33)18-24-19-32(41)38(45)35(20-24)49-2/h3-10,12-15,17-20,30-31,34,37,43,45H,11,16,21-23H2,1-2H3/b25-18-/t30-,31+,34-,37-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 783.66 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135555884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).