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

C32H31BBrF6NO6 — CID 23746951

About (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23746951) has the molecular formula C32H31BBrF6NO6 and a molecular weight of 730.31 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23746951
• Molecular Formula: C32H31BBrF6NO6
• Molecular Weight: 730.31 g/mol
• Exact Mass: 729.13
• IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COC)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/C32H31BBrF6NO6/c1-3-16(8-17-9-21(34)5-6-25(17)42)4-7-26-27-18(15-46-2)10-23-28(24(27)14-33(45)47-26)30(44)41(29(23)43)22-12-19(31(35,36)37)11-20(13-22)32(38,39)40/h5-6,8-9,11-13,23-24,26,28,42,45H,3-4,7,10,14-15H2,1-2H3/b16-8+/t23-,24+,26-,28-/m1/s1
• InChIKey: QYORFRSMRDZZGY-CWIAUARSSA-N
• XLogP: 7.41
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.31
LogP ≤ 5	7.41
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)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23746951) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COC)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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is QYORFRSMRDZZGY-CWIAUARSSA-N. The full InChI is InChI=1S/C32H31BBrF6NO6/c1-3-16(8-17-9-21(34)5-6-25(17)42)4-7-26-27-18(15-46-2)10-23-28(24(27)14-33(45)47-26)30(44)41(29(23)43)22-12-19(31(35,36)37)11-20(13-22)32(38,39)40/h5-6,8-9,11-13,23-24,26,28,42,45H,3-4,7,10,14-15H2,1-2H3/b16-8+/t23-,24+,26-,28-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 730.31 g/mol, XLogP of 7.41, 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]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23746951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).