(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C36H42INO6 — CID 23747578

About (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23747578) has the molecular formula C36H42INO6 and a molecular weight of 711.64 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23747578
• Molecular Formula: C36H42INO6
• Molecular Weight: 711.64 g/mol
• Exact Mass: 711.21
• IUPAC Name: (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12
• InChI: InChI=1S/C36H42INO6/c1-3-22(16-23-17-29(37)34(39)31(18-23)42-2)14-15-30-32-24(20-43-26-12-8-5-9-13-26)19-27-33(28(32)21-44-30)36(41)38(35(27)40)25-10-6-4-7-11-25/h5,8-9,12-13,16-18,25,27-28,30,33,39H,3-4,6-7,10-11,14-15,19-21H2,1-2H3/b22-16+/t27-,28+,30-,33-/m1/s1
• InChIKey: QBQNBZJWNJYQAT-QZTFBLHJSA-N
• XLogP: 7.31
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.64
LogP ≤ 5	7.31
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 (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23747578) is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-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-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12.

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

The InChIKey is QBQNBZJWNJYQAT-QZTFBLHJSA-N. The full InChI is InChI=1S/C36H42INO6/c1-3-22(16-23-17-29(37)34(39)31(18-23)42-2)14-15-30-32-24(20-43-26-12-8-5-9-13-26)19-27-33(28(32)21-44-30)36(41)38(35(27)40)25-10-6-4-7-11-25/h5,8-9,12-13,16-18,25,27-28,30,33,39H,3-4,6-7,10-11,14-15,19-21H2,1-2H3/b22-16+/t27-,28+,30-,33-/m1/s1.

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

(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 711.64 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23747578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).