[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

C29H33BFNO8 — CID 23918426

IUPAC[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C29H33BFNO8/c1-2-16(10-17-7-8-24(35)23(31)11-17)6-9-25(36)26-18(14-33)12-21-27(22(26)15-34)29(38)32(28(21)37)20-5-3-4-19(13-20)30(39)40/h3-5,7-8,10-11,13,21-22,25,27,33-36,39-40H,2,6,9,12,14-15H2,1H3/b16-10+/t21-,22+,25-,27-/m1/s1
InChIKeyFYSUUHJBDUDEMX-TVMSJZLLSA-N
MW553.39 g/mol
LogP1.25
Rot. Bonds10

About [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 23918426) has the molecular formula C29H33BFNO8 and a molecular weight of 553.39 g/mol. Its IUPAC name is [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
PubChem CID23918426
Molecular FormulaC29H33BFNO8
Molecular Weight553.39 g/mol
Exact Mass553.23
IUPAC Name[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C29H33BFNO8/c1-2-16(10-17-7-8-24(35)23(31)11-17)6-9-25(36)26-18(14-33)12-21-27(22(26)15-34)29(38)32(28(21)37)20-5-3-4-19(13-20)30(39)40/h3-5,7-8,10-11,13,21-22,25,27,33-36,39-40H,2,6,9,12,14-15H2,1H3/b16-10+/t21-,22+,25-,27-/m1/s1
InChIKeyFYSUUHJBDUDEMX-TVMSJZLLSA-N
XLogP1.25
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.39
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

Analyze [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23834261
[3-[(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23918366
[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23946389
[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23776480
[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23747218
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890407
(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805450
[3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23890487
(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890401
(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747182
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974427
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834543

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 23918426) is [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is CC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
The InChIKey is FYSUUHJBDUDEMX-TVMSJZLLSA-N. The full InChI is InChI=1S/C29H33BFNO8/c1-2-16(10-17-7-8-24(35)23(31)11-17)6-9-25(36)26-18(14-33)12-21-27(22(26)15-34)29(38)32(28(21)37)20-5-3-4-19(13-20)30(39)40/h3-5,7-8,10-11,13,21-22,25,27,33-36,39-40H,2,6,9,12,14-15H2,1H3/b16-10+/t21-,22+,25-,27-/m1/s1.
What are the key properties of [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 553.39 g/mol, XLogP of 1.25, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23918426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).