(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C32H44BNO5 — CID 23862269

IUPAC(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H44BNO5/c1-5-9-23-17-25-29(32(37)34(31(25)36)24-10-7-6-8-11-24)26-18-33(38)39-27(28(23)26)13-12-19(2)14-22-15-20(3)30(35)21(4)16-22/h14-16,24-27,29,35,38H,5-13,17-18H2,1-4H3/b19-14+/t25-,26+,27-,29-/m1/s1
InChIKeyXQWXRCJKPYCPCJ-CFXQAHBYSA-N
MW533.52 g/mol
LogP6.12
Rot. Bonds7

About (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23862269) has the molecular formula C32H44BNO5 and a molecular weight of 533.52 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-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-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23862269
Molecular FormulaC32H44BNO5
Molecular Weight533.52 g/mol
Exact Mass533.33
IUPAC Name(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H44BNO5/c1-5-9-23-17-25-29(32(37)34(31(25)36)24-10-7-6-8-11-24)26-18-33(38)39-27(28(23)26)13-12-19(2)14-22-15-20(3)30(35)21(4)16-22/h14-16,24-27,29,35,38H,5-13,17-18H2,1-4H3/b19-14+/t25-,26+,27-,29-/m1/s1
InChIKeyXQWXRCJKPYCPCJ-CFXQAHBYSA-N
XLogP6.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-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-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23862269) is (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-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)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-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-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is XQWXRCJKPYCPCJ-CFXQAHBYSA-N. The full InChI is InChI=1S/C32H44BNO5/c1-5-9-23-17-25-29(32(37)34(31(25)36)24-10-7-6-8-11-24)26-18-33(38)39-27(28(23)26)13-12-19(2)14-22-15-20(3)30(35)21(4)16-22/h14-16,24-27,29,35,38H,5-13,17-18H2,1-4H3/b19-14+/t25-,26+,27-,29-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 533.52 g/mol, XLogP of 6.12, 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-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23862269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).