(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C47H47BF6INO7Si — CID 23776130

About (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23776130) has the molecular formula C47H47BF6INO7Si and a molecular weight of 1017.68 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-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]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23776130
• Molecular Formula: C47H47BF6INO7Si
• Molecular Weight: 1017.68 g/mol
• Exact Mass: 1017.22
• IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: COc1cc(/C=C(\C)CC[C@H]2OB(O)C[C@H]3C2=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@H]23)cc(I)c1O
• InChI: InChI=1S/C47H47BF6INO7Si/c1-27(18-28-19-37(55)42(57)39(20-28)61-5)16-17-38-40-29(26-62-64(45(2,3)4,33-12-8-6-9-13-33)34-14-10-7-11-15-34)21-35-41(36(40)25-48(60)63-38)44(59)56(43(35)58)32-23-30(46(49,50)51)22-31(24-32)47(52,53)54/h6-15,18-20,22-24,35-36,38,41,57,60H,16-17,21,25-26H2,1-5H3/b27-18+/t35-,36+,38-,41-/m1/s1
• InChIKey: KPNKTOBCLGHIFJ-FTEFEKABSA-N
• XLogP: 9.80
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.68
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-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]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23776130) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-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]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-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]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is COc1cc(/C=C(\C)CC[C@H]2OB(O)C[C@H]3C2=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@H]23)cc(I)c1O.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is KPNKTOBCLGHIFJ-FTEFEKABSA-N. The full InChI is InChI=1S/C47H47BF6INO7Si/c1-27(18-28-19-37(55)42(57)39(20-28)61-5)16-17-38-40-29(26-62-64(45(2,3)4,33-12-8-6-9-13-33)34-14-10-7-11-15-34)21-35-41(36(40)25-48(60)63-38)44(59)56(43(35)58)32-23-30(46(49,50)51)22-31(24-32)47(52,53)54/h6-15,18-20,22-24,35-36,38,41,57,60H,16-17,21,25-26H2,1-5H3/b27-18+/t35-,36+,38-,41-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 1017.68 g/mol, XLogP of 9.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23776130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).