[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

C33H35B2NO8 — CID 23974192

About [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (PubChem CID 23974192) has the molecular formula C33H35B2NO8 and a molecular weight of 595.27 g/mol. Its IUPAC name is [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
• PubChem CID: 23974192
• Molecular Formula: C33H35B2NO8
• Molecular Weight: 595.27 g/mol
• Exact Mass: 595.25
• IUPAC Name: [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
• SMILES: COCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C33H35B2NO8/c1-19(14-20-11-12-28(37)25-9-4-3-8-24(20)25)10-13-29-30-21(18-43-2)15-26-31(27(30)17-34(40)44-29)33(39)36(32(26)38)23-7-5-6-22(16-23)35(41)42/h3-9,11-12,14,16,26-27,29,31,37,40-42H,10,13,15,17-18H2,1-2H3/b19-14+/t26-,27+,29-,31-/m1/s1
• InChIKey: MGPWFHZLFJNIKV-UXXHUMKRSA-N
• XLogP: 3.06
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.27
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

The IUPAC name of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (CID 23974192) is [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is COCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.

What is the InChIKey of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

The InChIKey is MGPWFHZLFJNIKV-UXXHUMKRSA-N. The full InChI is InChI=1S/C33H35B2NO8/c1-19(14-20-11-12-28(37)25-9-4-3-8-24(20)25)10-13-29-30-21(18-43-2)15-26-31(27(30)17-34(40)44-29)33(39)36(32(26)38)23-7-5-6-22(16-23)35(41)42/h3-9,11-12,14,16,26-27,29,31,37,40-42H,10,13,15,17-18H2,1-2H3/b19-14+/t26-,27+,29-,31-/m1/s1.

What are the key properties of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid has a molecular weight of 595.27 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is sourced from PubChem (CID 23974192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).