[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

C29H27BClNO8 — CID 23919026

About [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 23919026) has the molecular formula C29H27BClNO8 and a molecular weight of 563.80 g/mol. Its IUPAC name is [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 23919026
• Molecular Formula: C29H27BClNO8
• Molecular Weight: 563.80 g/mol
• Exact Mass: 563.15
• IUPAC Name: [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: O=C1[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4ccc(O)cc4Cl)C[C@@H]23)C(=O)N1c1cccc(B(O)O)c1
• InChI: InChI=1S/C29H27BClNO8/c31-24-13-19(33)9-10-21(24)25-14-23-26-22(11-16(29(23,36)40-25)15-39-20-7-2-1-3-8-20)27(34)32(28(26)35)18-6-4-5-17(12-18)30(37)38/h1-10,12-13,16,22-23,25-26,33,36-38H,11,14-15H2/t16-,22+,23+,25+,26+,29-/m1/s1
• InChIKey: GQQRFWCTDLJVAF-KQTJJDFESA-N
• XLogP: 2.40
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.80
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (CID 23919026) is [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is O=C1[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4ccc(O)cc4Cl)C[C@@H]23)C(=O)N1c1cccc(B(O)O)c1.

What is the InChIKey of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is GQQRFWCTDLJVAF-KQTJJDFESA-N. The full InChI is InChI=1S/C29H27BClNO8/c31-24-13-19(33)9-10-21(24)25-14-23-26-22(11-16(29(23,36)40-25)15-39-20-7-2-1-3-8-20)27(34)32(28(26)35)18-6-4-5-17(12-18)30(37)38/h1-10,12-13,16,22-23,25-26,33,36-38H,11,14-15H2/t16-,22+,23+,25+,26+,29-/m1/s1.

What are the key properties of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 563.80 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23919026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).