6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

C33H45BINO8 — CID 23946139

About 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (PubChem CID 23946139) has the molecular formula C33H45BINO8 and a molecular weight of 721.44 g/mol. Its IUPAC name is 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• PubChem CID: 23946139
• Molecular Formula: C33H45BINO8
• Molecular Weight: 721.44 g/mol
• Exact Mass: 721.23
• IUPAC Name: 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• SMILES: CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
• InChI: InChI=1S/C33H45BINO8/c1-5-9-20(14-21-15-25(35)31(39)27(16-21)43-4)11-12-26-29-22(19(2)3)17-23-30(24(29)18-34(42)44-26)33(41)36(32(23)40)13-8-6-7-10-28(37)38/h14-16,19,23-24,26,30,39,42H,5-13,17-18H2,1-4H3,(H,37,38)/b20-14+/t23-,24+,26-,30-/m1/s1
• InChIKey: IRSLQGNGJBKZIT-SILCFSCISA-N
• XLogP: 6.07
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.44
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The IUPAC name of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (CID 23946139) is 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

What is the SMILES notation for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The canonical SMILES for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12.

What is the InChIKey of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The InChIKey is IRSLQGNGJBKZIT-SILCFSCISA-N. The full InChI is InChI=1S/C33H45BINO8/c1-5-9-20(14-21-15-25(35)31(39)27(16-21)43-4)11-12-26-29-22(19(2)3)17-23-30(24(29)18-34(42)44-26)33(41)36(32(23)40)13-8-6-7-10-28(37)38/h14-16,19,23-24,26,30,39,42H,5-13,17-18H2,1-4H3,(H,37,38)/b20-14+/t23-,24+,26-,30-/m1/s1.

What are the key properties of 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid has a molecular weight of 721.44 g/mol, XLogP of 6.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is sourced from PubChem (CID 23946139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).