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

C30H40BNO5 — CID 23775895

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

(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23775895) has the molecular formula C30H40BNO5 and a molecular weight of 505.46 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23775895
• Molecular Formula: C30H40BNO5
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.30
• IUPAC Name: (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCC/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(C)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12
• InChI: InChI=1S/C30H40BNO5/c1-3-7-20(17-21-10-13-23(33)14-11-21)12-15-26-27-19(2)16-24-28(25(27)18-31(36)37-26)30(35)32(29(24)34)22-8-5-4-6-9-22/h10-11,13-14,17,22,24-26,28,33,36H,3-9,12,15-16,18H2,1-2H3/b20-17+/t24-,25+,26-,28-/m1/s1
• InChIKey: FCHHINNJUYURTQ-SKTNAUHZSA-N
• XLogP: 5.51
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23775895) is (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-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-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC/C(=C\c1ccc(O)cc1)CC[C@H]1OB(O)C[C@H]2C1=C(C)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12.

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

The InChIKey is FCHHINNJUYURTQ-SKTNAUHZSA-N. The full InChI is InChI=1S/C30H40BNO5/c1-3-7-20(17-21-10-13-23(33)14-11-21)12-15-26-27-19(2)16-24-28(25(27)18-31(36)37-26)30(35)32(29(24)34)22-8-5-4-6-9-22/h10-11,13-14,17,22,24-26,28,33,36H,3-9,12,15-16,18H2,1-2H3/b20-17+/t24-,25+,26-,28-/m1/s1.

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

(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 505.46 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23775895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).