[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

C32H32BClN2O8 — CID 135811096

IUPAC[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)[C@@H]2CO)C(=O)N1c1cccc(B(O)O)c1
InChIInChI=1S/C32H32BClN2O8/c34-26-15-23(39)9-7-18(26)12-19(27-6-1-2-11-35-27)8-10-28(40)29-20(16-37)13-24-30(25(29)17-38)32(42)36(31(24)41)22-5-3-4-21(14-22)33(43)44/h1-7,9,11-12,14-15,24-25,28,30,37-40,43-44H,8,10,13,16-17H2/b19-12-/t24-,25+,28-,30-/m1/s1
InChIKeyGAKCGIBGIIBYJK-RSURZBOGSA-N
MW618.88 g/mol
LogP1.91
Rot. Bonds10

About [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 135811096) has the molecular formula C32H32BClN2O8 and a molecular weight of 618.88 g/mol. Its IUPAC name is [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-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-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
PubChem CID135811096
Molecular FormulaC32H32BClN2O8
Molecular Weight618.88 g/mol
Exact Mass618.19
IUPAC Name[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)[C@@H]2CO)C(=O)N1c1cccc(B(O)O)c1
InChIInChI=1S/C32H32BClN2O8/c34-26-15-23(39)9-7-18(26)12-19(27-6-1-2-11-35-27)8-10-28(40)29-20(16-37)13-24-30(25(29)17-38)32(42)36(31(24)41)22-5-3-4-21(14-22)33(43)44/h1-7,9,11-12,14-15,24-25,28,30,37-40,43-44H,8,10,13,16-17H2/b19-12-/t24-,25+,28-,30-/m1/s1
InChIKeyGAKCGIBGIIBYJK-RSURZBOGSA-N
XLogP1.91
TPSA171.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.88
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-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-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 135811096) is [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-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-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-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-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)[C@@H]2CO)C(=O)N1c1cccc(B(O)O)c1.
What is the InChIKey of [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
The InChIKey is GAKCGIBGIIBYJK-RSURZBOGSA-N. The full InChI is InChI=1S/C32H32BClN2O8/c34-26-15-23(39)9-7-18(26)12-19(27-6-1-2-11-35-27)8-10-28(40)29-20(16-37)13-24-30(25(29)17-38)32(42)36(31(24)41)22-5-3-4-21(14-22)33(43)44/h1-7,9,11-12,14-15,24-25,28,30,37-40,43-44H,8,10,13,16-17H2/b19-12-/t24-,25+,28-,30-/m1/s1.
What are the key properties of [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 618.88 g/mol, XLogP of 1.91, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 135811096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).