(3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

C27H24BF6NO5 — CID 23863075

About (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

(3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23863075) has the molecular formula C27H24BF6NO5 and a molecular weight of 567.29 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
• PubChem CID: 23863075
• Molecular Formula: C27H24BF6NO5
• Molecular Weight: 567.29 g/mol
• Exact Mass: 567.17
• IUPAC Name: (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
• SMILES: CC(C)C1=C2B(O)O[C@H](c3ccccc3O)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/C27H24BF6NO5/c1-12(2)17-10-19-22(18-11-21(40-28(39)23(17)18)16-5-3-4-6-20(16)36)25(38)35(24(19)37)15-8-13(26(29,30)31)7-14(9-15)27(32,33)34/h3-9,12,18-19,21-22,36,39H,10-11H2,1-2H3/t18-,19-,21-,22+/m0/s1
• InChIKey: FOBDOLVGQZHKKT-BLKABHOGSA-N
• XLogP: 5.69
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.29
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

The IUPAC name of (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23863075) is (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

What is the SMILES notation for (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

The canonical SMILES for (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CC(C)C1=C2B(O)O[C@H](c3ccccc3O)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 (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

The InChIKey is FOBDOLVGQZHKKT-BLKABHOGSA-N. The full InChI is InChI=1S/C27H24BF6NO5/c1-12(2)17-10-19-22(18-11-21(40-28(39)23(17)18)16-5-3-4-6-20(16)36)25(38)35(24(19)37)15-8-13(26(29,30)31)7-14(9-15)27(32,33)34/h3-9,12,18-19,21-22,36,39H,10-11H2,1-2H3/t18-,19-,21-,22+/m0/s1.

What are the key properties of (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

(3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 567.29 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8S,9aS,9bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-hydroxy-8-(2-hydroxyphenyl)-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23863075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).