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

C24H25BFNO7 — CID 23975016

IUPAC[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
SMILESCC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O
InChIInChI=1S/C24H25BFNO7/c1-2-13-9-16-21(23(30)27(22(16)29)15-5-3-4-14(10-15)25(32)33)17-11-20(34-24(13,17)31)12-6-7-19(28)18(26)8-12/h3-8,10,13,16-17,20-21,28,31-33H,2,9,11H2,1H3/t13-,16-,17-,20-,21-,24+/m0/s1
InChIKeyBDTPJPUXABKXSM-QPDRTNIHSA-N
MW469.27 g/mol
LogP1.21
Rot. Bonds4

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

[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 23975016) has the molecular formula C24H25BFNO7 and a molecular weight of 469.27 g/mol. Its IUPAC name is [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID23975016
Molecular FormulaC24H25BFNO7
Molecular Weight469.27 g/mol
Exact Mass469.17
IUPAC Name[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
SMILESCC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O
InChIInChI=1S/C24H25BFNO7/c1-2-13-9-16-21(23(30)27(22(16)29)15-5-3-4-14(10-15)25(32)33)17-11-20(34-24(13,17)31)12-6-7-19(28)18(26)8-12/h3-8,10,13,16-17,20-21,28,31-33H,2,9,11H2,1H3/t13-,16-,17-,20-,21-,24+/m0/s1
InChIKeyBDTPJPUXABKXSM-QPDRTNIHSA-N
XLogP1.21
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (CID 23975016) is [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-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,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is CC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O.
What is the InChIKey of [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is BDTPJPUXABKXSM-QPDRTNIHSA-N. The full InChI is InChI=1S/C24H25BFNO7/c1-2-13-9-16-21(23(30)27(22(16)29)15-5-3-4-14(10-15)25(32)33)17-11-20(34-24(13,17)31)12-6-7-19(28)18(26)8-12/h3-8,10,13,16-17,20-21,28,31-33H,2,9,11H2,1H3/t13-,16-,17-,20-,21-,24+/m0/s1.
What are the key properties of [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 469.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23975016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).