(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C28H29BClNO6 — CID 23833948

About (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23833948) has the molecular formula C28H29BClNO6 and a molecular weight of 521.81 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23833948
• Molecular Formula: C28H29BClNO6
• Molecular Weight: 521.81 g/mol
• Exact Mass: 521.18
• IUPAC Name: (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)cc4Cl)c4ccccc4)OB(O)C[C@@H]32)C1=O
• InChI: InChI=1S/C28H29BClNO6/c1-31-27(34)21-12-19(15-32)25-22(26(21)28(31)35)14-29(36)37-24(25)10-8-17(16-5-3-2-4-6-16)11-18-7-9-20(33)13-23(18)30/h2-7,9,11,13,21-22,24,26,32-33,36H,8,10,12,14-15H2,1H3/b17-11-/t21-,22+,24-,26-/m1/s1
• InChIKey: NAHINVMIJCOMGF-KQMFWIILSA-N
• XLogP: 3.79
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.81
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23833948) is (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

What is the SMILES notation for (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)cc4Cl)c4ccccc4)OB(O)C[C@@H]32)C1=O.

What is the InChIKey of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is NAHINVMIJCOMGF-KQMFWIILSA-N. The full InChI is InChI=1S/C28H29BClNO6/c1-31-27(34)21-12-19(15-32)25-22(26(21)28(31)35)14-29(36)37-24(25)10-8-17(16-5-3-2-4-6-16)11-18-7-9-20(33)13-23(18)30/h2-7,9,11,13,21-22,24,26,32-33,36H,8,10,12,14-15H2,1H3/b17-11-/t21-,22+,24-,26-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 521.81 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23833948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).