(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C38H35BN2O9 — CID 23890041

About (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23890041) has the molecular formula C38H35BN2O9 and a molecular weight of 674.52 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23890041
• Molecular Formula: C38H35BN2O9
• Molecular Weight: 674.52 g/mol
• Exact Mass: 674.24
• IUPAC Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(CO)o4)c4ccccc4)OB(O)C[C@@H]32)C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H35BN2O9/c42-22-31-16-15-30(49-31)18-25(24-8-3-1-4-9-24)14-17-34-35-26(23-48-29-12-5-2-6-13-29)19-32-36(33(35)21-39(45)50-34)38(44)40(37(32)43)27-10-7-11-28(20-27)41(46)47/h1-13,15-16,18,20,32-34,36,42,45H,14,17,19,21-23H2/b25-18-/t32-,33+,34-,36-/m1/s1
• InChIKey: NPGWHCAKOZMVEN-VOKQKOFTSA-N
• XLogP: 6.08
• TPSA: 152.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.52
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23890041) is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

What is the SMILES notation for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(CO)o4)c4ccccc4)OB(O)C[C@@H]32)C(=O)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is NPGWHCAKOZMVEN-VOKQKOFTSA-N. The full InChI is InChI=1S/C38H35BN2O9/c42-22-31-16-15-30(49-31)18-25(24-8-3-1-4-9-24)14-17-34-35-26(23-48-29-12-5-2-6-13-29)19-32-36(33(35)21-39(45)50-34)38(44)40(37(32)43)27-10-7-11-28(20-27)41(46)47/h1-13,15-16,18,20,32-34,36,42,45H,14,17,19,21-23H2/b25-18-/t32-,33+,34-,36-/m1/s1.

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

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 674.52 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-8-(3-nitrophenyl)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23890041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).