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

C34H29BF6N2O6 — CID 135787213

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

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135787213) has the molecular formula C34H29BF6N2O6 and a molecular weight of 686.41 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 135787213
• Molecular Formula: C34H29BF6N2O6
• Molecular Weight: 686.41 g/mol
• Exact Mass: 686.20
• IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H29BF6N2O6/c36-33(37,38)21-13-22(34(39,40)41)15-23(14-21)43-31(46)25-12-20(17-44)29-26(30(25)32(43)47)16-35(48)49-28(29)9-6-19(27-3-1-2-10-42-27)11-18-4-7-24(45)8-5-18/h1-5,7-8,10-11,13-15,25-26,28,30,44-45,48H,6,9,12,16-17H2/b19-11-/t25-,26+,28-,30-/m1/s1
• InChIKey: WDWAPXCJDLSTGO-QNUOIATDSA-N
• XLogP: 6.14
• TPSA: 120.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.41
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135787213) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

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

The canonical SMILES for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is WDWAPXCJDLSTGO-QNUOIATDSA-N. The full InChI is InChI=1S/C34H29BF6N2O6/c36-33(37,38)21-13-22(34(39,40)41)15-23(14-21)43-31(46)25-12-20(17-44)29-26(30(25)32(43)47)16-35(48)49-28(29)9-6-19(27-3-1-2-10-42-27)11-18-4-7-24(45)8-5-18/h1-5,7-8,10-11,13-15,25-26,28,30,44-45,48H,6,9,12,16-17H2/b19-11-/t25-,26+,28-,30-/m1/s1.

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

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 686.41 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135787213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).