6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C30H40INO8 — CID 23747250

About 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23747250) has the molecular formula C30H40INO8 and a molecular weight of 669.55 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• PubChem CID: 23747250
• Molecular Formula: C30H40INO8
• Molecular Weight: 669.55 g/mol
• Exact Mass: 669.18
• IUPAC Name: 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
• SMILES: CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C30H40INO8/c1-4-18(13-19-14-22(31)28(37)24(15-19)40-3)9-10-23(34)26-17(2)12-20-27(21(26)16-33)30(39)32(29(20)38)11-7-5-6-8-25(35)36/h13-15,20-21,23,27,33-34,37H,4-12,16H2,1-3H3,(H,35,36)/b18-13+/t20-,21+,23-,27-/m1/s1
• InChIKey: OBLGHPBUMXYQBV-UCXOOWPHSA-N
• XLogP: 4.51
• TPSA: 144.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.55
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
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-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23747250) is 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(C)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

The InChIKey is OBLGHPBUMXYQBV-UCXOOWPHSA-N. The full InChI is InChI=1S/C30H40INO8/c1-4-18(13-19-14-22(31)28(37)24(15-19)40-3)9-10-23(34)26-17(2)12-20-27(21(26)16-33)30(39)32(29(20)38)11-7-5-6-8-25(35)36/h13-15,20-21,23,27,33-34,37H,4-12,16H2,1-3H3,(H,35,36)/b18-13+/t20-,21+,23-,27-/m1/s1.

What are the key properties of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?

6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 669.55 g/mol, XLogP of 4.51, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23747250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).