6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

C31H40INO8 — CID 23946733

About 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 23946733) has the molecular formula C31H40INO8 and a molecular weight of 681.56 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• PubChem CID: 23946733
• Molecular Formula: C31H40INO8
• Molecular Weight: 681.56 g/mol
• Exact Mass: 681.18
• IUPAC Name: 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• SMILES: CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
• InChI: InChI=1S/C31H40INO8/c1-4-18(12-19-13-23(32)29(36)25(14-19)40-3)9-10-24-27-20(16-39-2)15-21-28(22(27)17-41-24)31(38)33(30(21)37)11-7-5-6-8-26(34)35/h12-14,21-22,24,28,36H,4-11,15-17H2,1-3H3,(H,34,35)/b18-12+/t21-,22+,24-,28-/m1/s1
• InChIKey: UTVSOPDUBNLKDX-UMHVBEAXSA-N
• XLogP: 5.19
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The IUPAC name of 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 23946733) is 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

What is the SMILES notation for 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The canonical SMILES for 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12.

What is the InChIKey of 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The InChIKey is UTVSOPDUBNLKDX-UMHVBEAXSA-N. The full InChI is InChI=1S/C31H40INO8/c1-4-18(12-19-13-23(32)29(36)25(14-19)40-3)9-10-24-27-20(16-39-2)15-21-28(22(27)17-41-24)31(38)33(30(21)37)11-7-5-6-8-26(34)35/h12-14,21-22,24,28,36H,4-11,15-17H2,1-3H3,(H,34,35)/b18-12+/t21-,22+,24-,28-/m1/s1.

What are the key properties of 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 681.56 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 23946733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).