[3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

C33H26BNO7 — CID 6666305

About [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 6666305) has the molecular formula C33H26BNO7 and a molecular weight of 559.38 g/mol. Its IUPAC name is [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 6666305
• Molecular Formula: C33H26BNO7
• Molecular Weight: 559.38 g/mol
• Exact Mass: 559.18
• IUPAC Name: [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc(O)c3ccccc13)C1=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C33H26BNO7/c1-16-13-27(37)25-15-24-22(28(30(25)31(16)38)21-11-12-26(36)20-8-3-2-7-19(20)21)9-10-23-29(24)33(40)35(32(23)39)18-6-4-5-17(14-18)34(41)42/h2-9,11-14,23-24,28-29,36,41-42H,10,15H2,1H3/t23-,24+,28-,29-/m0/s1
• InChIKey: ISSVIVLJTANFSG-YZUKIZEGSA-N
• XLogP: 2.86
• TPSA: 132.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.38
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (CID 6666305) is [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc(O)c3ccccc13)C1=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is ISSVIVLJTANFSG-YZUKIZEGSA-N. The full InChI is InChI=1S/C33H26BNO7/c1-16-13-27(37)25-15-24-22(28(30(25)31(16)38)21-11-12-26(36)20-8-3-2-7-19(20)21)9-10-23-29(24)33(40)35(32(23)39)18-6-4-5-17(14-18)34(41)42/h2-9,11-14,23-24,28-29,36,41-42H,10,15H2,1H3/t23-,24+,28-,29-/m0/s1.

What are the key properties of [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 559.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 6666305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).