(4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C26H28BNO4 — CID 23806779

IUPAC(4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C26H28BNO4/c1-17-14-20-24(26(30)28(25(20)29)16-19-10-6-3-7-11-19)21-15-27(31)32-22(23(17)21)13-12-18-8-4-2-5-9-18/h2-11,20-22,24,31H,12-16H2,1H3/t20-,21+,22-,24-/m1/s1
InChIKeyNEMCMNXDAUNHSU-JTOYRKQZSA-N
MW429.33 g/mol
LogP3.64
Rot. Bonds5

About (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23806779) has the molecular formula C26H28BNO4 and a molecular weight of 429.33 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23806779
Molecular FormulaC26H28BNO4
Molecular Weight429.33 g/mol
Exact Mass429.21
IUPAC Name(4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C26H28BNO4/c1-17-14-20-24(26(30)28(25(20)29)16-19-10-6-3-7-11-19)21-15-27(31)32-22(23(17)21)13-12-18-8-4-2-5-9-18/h2-11,20-22,24,31H,12-16H2,1H3/t20-,21+,22-,24-/m1/s1
InChIKeyNEMCMNXDAUNHSU-JTOYRKQZSA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23806779) is (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-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-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is NEMCMNXDAUNHSU-JTOYRKQZSA-N. The full InChI is InChI=1S/C26H28BNO4/c1-17-14-20-24(26(30)28(25(20)29)16-19-10-6-3-7-11-19)21-15-27(31)32-22(23(17)21)13-12-18-8-4-2-5-9-18/h2-11,20-22,24,31H,12-16H2,1H3/t20-,21+,22-,24-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 429.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-8-benzyl-2-hydroxy-5-methyl-4-(2-phenylethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23806779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).