(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C29H31BN2O7 — CID 23918005

About (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23918005) has the molecular formula C29H31BN2O7 and a molecular weight of 530.39 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23918005
• Molecular Formula: C29H31BN2O7
• Molecular Weight: 530.39 g/mol
• Exact Mass: 530.22
• IUPAC Name: (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C29H31BN2O7/c1-3-18-14-22-27(29(35)31(28(22)34)20-8-6-9-21(15-20)32(37)38)23-16-30(36)39-25(26(18)23)12-11-17(2)13-19-7-4-5-10-24(19)33/h4-10,13,15,22-23,25,27,33,36H,3,11-12,14,16H2,1-2H3/b17-13+/t22-,23+,25-,27-/m1/s1
• InChIKey: XSRIAJWVPOCPAK-HAIBSNLUSA-N
• XLogP: 4.90
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.39
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23918005) is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

What is the SMILES notation for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1.

What is the InChIKey of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is XSRIAJWVPOCPAK-HAIBSNLUSA-N. The full InChI is InChI=1S/C29H31BN2O7/c1-3-18-14-22-27(29(35)31(28(22)34)20-8-6-9-21(15-20)32(37)38)23-16-30(36)39-25(26(18)23)12-11-17(2)13-19-7-4-5-10-24(19)33/h4-10,13,15,22-23,25,27,33,36H,3,11-12,14,16H2,1-2H3/b17-13+/t22-,23+,25-,27-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 530.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-8-(3-nitrophenyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23918005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).