(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

C21H26BNO5 — CID 23946892

IUPAC(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C21H26BNO5/c1-5-12-8-15-17(21(26)23(4)20(15)25)14-9-16(28-22(27)18(12)14)13-6-10(2)19(24)11(3)7-13/h6-7,14-17,24,27H,5,8-9H2,1-4H3/t14-,15-,16-,17+/m0/s1
InChIKeyWSKDXZHDLCFSJL-LUKYLMHMSA-N
MW383.25 g/mol
LogP2.45
Rot. Bonds2

About (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23946892) has the molecular formula C21H26BNO5 and a molecular weight of 383.25 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23946892
Molecular FormulaC21H26BNO5
Molecular Weight383.25 g/mol
Exact Mass383.19
IUPAC Name(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C21H26BNO5/c1-5-12-8-15-17(21(26)23(4)20(15)25)14-9-16(28-22(27)18(12)14)13-6-10(2)19(24)11(3)7-13/h6-7,14-17,24,27H,5,8-9H2,1-4H3/t14-,15-,16-,17+/m0/s1
InChIKeyWSKDXZHDLCFSJL-LUKYLMHMSA-N
XLogP2.45
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23946892) is (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CCC1=C2B(O)O[C@H](c3cc(C)c(O)c(C)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is WSKDXZHDLCFSJL-LUKYLMHMSA-N. The full InChI is InChI=1S/C21H26BNO5/c1-5-12-8-15-17(21(26)23(4)20(15)25)14-9-16(28-22(27)18(12)14)13-6-10(2)19(24)11(3)7-13/h6-7,14-17,24,27H,5,8-9H2,1-4H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 383.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23946892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).