(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C31H35BBrNO6 — CID 23918158

About (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23918158) has the molecular formula C31H35BBrNO6 and a molecular weight of 608.34 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23918158
• Molecular Formula: C31H35BBrNO6
• Molecular Weight: 608.34 g/mol
• Exact Mass: 607.17
• IUPAC Name: (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C)C(=O)[C@H]12
• InChI: InChI=1S/C31H35BBrNO6/c1-3-7-19(14-20-15-22(33)11-12-26(20)35)10-13-27-28-21(18-39-23-8-5-4-6-9-23)16-24-29(25(28)17-32(38)40-27)31(37)34(2)30(24)36/h4-6,8-9,11-12,14-15,24-25,27,29,35,38H,3,7,10,13,16-18H2,1-2H3/b19-14+/t24-,25+,27-,29-/m1/s1
• InChIKey: UTRYWQFKCJZVOE-WHWNRFGGSA-N
• XLogP: 5.62
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.34
LogP ≤ 5	5.62
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)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23918158) is (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-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)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C)C(=O)[C@H]12.

What is the InChIKey of (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is UTRYWQFKCJZVOE-WHWNRFGGSA-N. The full InChI is InChI=1S/C31H35BBrNO6/c1-3-7-19(14-20-15-22(33)11-12-26(20)35)10-13-27-28-21(18-39-23-8-5-4-6-9-23)16-24-29(25(28)17-32(38)40-27)31(37)34(2)30(24)36/h4-6,8-9,11-12,14-15,24-25,27,29,35,38H,3,7,10,13,16-18H2,1-2H3/b19-14+/t24-,25+,27-,29-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 608.34 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23918158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).