(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C35H39BN2O6 — CID 23805068

About (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23805068) has the molecular formula C35H39BN2O6 and a molecular weight of 594.52 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-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-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23805068
• Molecular Formula: C35H39BN2O6
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.29
• IUPAC Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: C/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C35H39BN2O6/c1-21(2)28-18-29-33(35(41)38(34(29)40)25-12-10-24(11-13-25)37-23-7-5-4-6-8-23)30-19-36(42)44-31(32(28)30)16-9-22(3)17-26-14-15-27(20-39)43-26/h4-8,10-15,17,21,29-31,33,37,39,42H,9,16,18-20H2,1-3H3/b22-17+/t29-,30+,31-,33-/m1/s1
• InChIKey: MIGWNWDMYNTTDR-QZYGRMNSSA-N
• XLogP: 6.36
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-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-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23805068) is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-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-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-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-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is C/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is MIGWNWDMYNTTDR-QZYGRMNSSA-N. The full InChI is InChI=1S/C35H39BN2O6/c1-21(2)28-18-29-33(35(41)38(34(29)40)25-12-10-24(11-13-25)37-23-7-5-4-6-8-23)30-19-36(42)44-31(32(28)30)16-9-22(3)17-26-14-15-27(20-39)43-26/h4-8,10-15,17,21,29-31,33,37,39,42H,9,16,18-20H2,1-3H3/b22-17+/t29-,30+,31-,33-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 594.52 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23805068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).