(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C33H33BF7NO5 — CID 23918130

About (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23918130) has the molecular formula C33H33BF7NO5 and a molecular weight of 667.43 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-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]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23918130
• Molecular Formula: C33H33BF7NO5
• Molecular Weight: 667.43 g/mol
• Exact Mass: 667.23
• IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C33H33BF7NO5/c1-3-5-17(10-18-6-8-26(43)25(35)11-18)7-9-27-28-19(4-2)12-23-29(24(28)16-34(46)47-27)31(45)42(30(23)44)22-14-20(32(36,37)38)13-21(15-22)33(39,40)41/h6,8,10-11,13-15,23-24,27,29,43,46H,3-5,7,9,12,16H2,1-2H3/b17-10+/t23-,24+,27-,29-/m1/s1
• InChIKey: KSIRDTFYRGZBGH-DKARLSCHSA-N
• XLogP: 7.94
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.43
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-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]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23918130) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-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]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-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]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is KSIRDTFYRGZBGH-DKARLSCHSA-N. The full InChI is InChI=1S/C33H33BF7NO5/c1-3-5-17(10-18-6-8-26(43)25(35)11-18)7-9-27-28-19(4-2)12-23-29(24(28)16-34(46)47-27)31(45)42(30(23)44)22-14-20(32(36,37)38)13-21(15-22)33(39,40)41/h6,8,10-11,13-15,23-24,27,29,43,46H,3-5,7,9,12,16H2,1-2H3/b17-10+/t23-,24+,27-,29-/m1/s1.

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

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 667.43 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23918130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).