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

C38H36BF6NO6 — CID 23946004

About (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-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-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23946004) has the molecular formula C38H36BF6NO6 and a molecular weight of 727.51 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-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-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23946004
• Molecular Formula: C38H36BF6NO6
• Molecular Weight: 727.51 g/mol
• Exact Mass: 727.25
• IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: COCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C38H36BF6NO6/c1-20-11-22(12-21(2)34(20)47)13-24(23-7-5-4-6-8-23)9-10-31-32-25(19-51-3)14-29-33(30(32)18-39(50)52-31)36(49)46(35(29)48)28-16-26(37(40,41)42)15-27(17-28)38(43,44)45/h4-8,11-13,15-17,29-31,33,47,50H,9-10,14,18-19H2,1-3H3/b24-13-/t29-,30+,31-,33-/m1/s1
• InChIKey: CRCAECOGJSHUQY-OUNDUNRKSA-N
• XLogP: 8.02
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.51
LogP ≤ 5	8.02
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-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-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23946004) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-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-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-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-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is COCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1.

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

The InChIKey is CRCAECOGJSHUQY-OUNDUNRKSA-N. The full InChI is InChI=1S/C38H36BF6NO6/c1-20-11-22(12-21(2)34(20)47)13-24(23-7-5-4-6-8-23)9-10-31-32-25(19-51-3)14-29-33(30(32)18-39(50)52-31)36(49)46(35(29)48)28-16-26(37(40,41)42)15-27(17-28)38(43,44)45/h4-8,11-13,15-17,29-31,33,47,50H,9-10,14,18-19H2,1-3H3/b24-13-/t29-,30+,31-,33-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-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-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 727.51 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23946004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).