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

C32H34BF6NO6 — CID 23775980

About (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-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-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23775980) has the molecular formula C32H34BF6NO6 and a molecular weight of 653.43 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-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-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23775980
• Molecular Formula: C32H34BF6NO6
• Molecular Weight: 653.43 g/mol
• Exact Mass: 653.24
• IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)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/C32H34BF6NO6/c1-4-17(9-21-6-7-22(15-41)45-21)5-8-26-27-23(16(2)3)13-24-28(25(27)14-33(44)46-26)30(43)40(29(24)42)20-11-18(31(34,35)36)10-19(12-20)32(37,38)39/h6-7,9-12,16,24-26,28,41,44H,4-5,8,13-15H2,1-3H3/b17-9+/t24-,25+,26-,28-/m1/s1
• InChIKey: NOEOAMLGTSWYEH-RFUGLYQSSA-N
• XLogP: 7.04
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.43
LogP ≤ 5	7.04
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]-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-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-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23775980) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-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-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-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-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)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]-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is NOEOAMLGTSWYEH-RFUGLYQSSA-N. The full InChI is InChI=1S/C32H34BF6NO6/c1-4-17(9-21-6-7-22(15-41)45-21)5-8-26-27-23(16(2)3)13-24-28(25(27)14-33(44)46-26)30(43)40(29(24)42)20-11-18(31(34,35)36)10-19(12-20)32(37,38)39/h6-7,9-12,16,24-26,28,41,44H,4-5,8,13-15H2,1-3H3/b17-9+/t24-,25+,26-,28-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-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-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 653.43 g/mol, XLogP of 7.04, 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-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23775980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).