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

C20H23BINO6 — CID 23806021

About (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23806021) has the molecular formula C20H23BINO6 and a molecular weight of 511.12 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
• PubChem CID: 23806021
• Molecular Formula: C20H23BINO6
• Molecular Weight: 511.12 g/mol
• Exact Mass: 511.07
• IUPAC Name: (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
• SMILES: CCC1=C2B(O)O[C@H](c3cc(I)c(O)c(OC)c3)C[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2C1
• InChI: InChI=1S/C20H23BINO6/c1-4-9-5-12-16(20(26)23(2)19(12)25)11-8-14(29-21(27)17(9)11)10-6-13(22)18(24)15(7-10)28-3/h6-7,11-12,14,16,24,27H,4-5,8H2,1-3H3/t11-,12-,14-,16+/m0/s1
• InChIKey: WSGYPZRVDKGBGZ-LMRQPLJMSA-N
• XLogP: 2.44
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.12
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23806021) is (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-iodo-5-methoxyphenyl)-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-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CCC1=C2B(O)O[C@H](c3cc(I)c(O)c(OC)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-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

The InChIKey is WSGYPZRVDKGBGZ-LMRQPLJMSA-N. The full InChI is InChI=1S/C20H23BINO6/c1-4-9-5-12-16(20(26)23(2)19(12)25)11-8-14(29-21(27)17(9)11)10-6-13(22)18(24)15(7-10)28-3/h6-7,11-12,14,16,24,27H,4-5,8H2,1-3H3/t11-,12-,14-,16+/m0/s1.

What are the key properties of (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 511.12 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23806021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).