(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C33H41BN2O5 — CID 135555758

About (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135555758) has the molecular formula C33H41BN2O5 and a molecular weight of 556.51 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 135555758
• Molecular Formula: C33H41BN2O5
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.31
• IUPAC Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCC)C(=O)[C@@H]2C1
• InChI: InChI=1S/C33H41BN2O5/c1-5-9-24-18-25-30(33(39)36(14-6-2)32(25)38)26-19-34(40)41-28(29(24)26)12-11-23(27-10-7-8-13-35-27)17-22-15-20(3)31(37)21(4)16-22/h7-8,10,13,15-17,25-26,28,30,37,40H,5-6,9,11-12,14,18-19H2,1-4H3/b23-17-/t25-,26+,28-,30-/m1/s1
• InChIKey: QKEIQKHXJIKKMG-OLCXANPRSA-N
• XLogP: 5.73
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135555758) is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

What is the SMILES notation for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCC)C(=O)[C@@H]2C1.

What is the InChIKey of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is QKEIQKHXJIKKMG-OLCXANPRSA-N. The full InChI is InChI=1S/C33H41BN2O5/c1-5-9-24-18-25-30(33(39)36(14-6-2)32(25)38)26-19-34(40)41-28(29(24)26)12-11-23(27-10-7-8-13-35-27)17-22-15-20(3)31(37)21(4)16-22/h7-8,10,13,15-17,25-26,28,30,37,40H,5-6,9,11-12,14,18-19H2,1-4H3/b23-17-/t25-,26+,28-,30-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 556.51 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135555758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).