(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C42H51BBrNO6Si — CID 23805200

About (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23805200) has the molecular formula C42H51BBrNO6Si and a molecular weight of 784.67 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23805200
• Molecular Formula: C42H51BBrNO6Si
• Molecular Weight: 784.67 g/mol
• Exact Mass: 783.28
• IUPAC Name: (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCCN1C(=O)[C@@H]2[C@@H](CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C3[C@@H](CC/C(=C/c4cc(Br)ccc4O)CC)OB(O)C[C@@H]32)C1=O
• InChI: InChI=1S/C42H51BBrNO6Si/c1-6-22-45-40(47)34-25-30(27-50-52(42(3,4)5,32-14-10-8-11-15-32)33-16-12-9-13-17-33)38-35(39(34)41(45)48)26-43(49)51-37(38)21-18-28(7-2)23-29-24-31(44)19-20-36(29)46/h8-17,19-20,23-24,34-35,37,39,46,49H,6-7,18,21-22,25-27H2,1-5H3/b28-23+/t34-,35+,37-,39-/m1/s1
• InChIKey: QLALRWMQMAWIQK-JIMPOEPZSA-N
• XLogP: 7.51
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.67
LogP ≤ 5	7.51
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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23805200) is (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C3[C@@H](CC/C(=C/c4cc(Br)ccc4O)CC)OB(O)C[C@@H]32)C1=O.

What is the InChIKey of (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is QLALRWMQMAWIQK-JIMPOEPZSA-N. The full InChI is InChI=1S/C42H51BBrNO6Si/c1-6-22-45-40(47)34-25-30(27-50-52(42(3,4)5,32-14-10-8-11-15-32)33-16-12-9-13-17-33)38-35(39(34)41(45)48)26-43(49)51-37(38)21-18-28(7-2)23-29-24-31(44)19-20-36(29)46/h8-17,19-20,23-24,34-35,37,39,46,49H,6-7,18,21-22,25-27H2,1-5H3/b28-23+/t34-,35+,37-,39-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 784.67 g/mol, XLogP of 7.51, 12 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]pentyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23805200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).