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

C23H23BClNO7 — CID 23919022

IUPAC[3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
SMILESC[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)cc3Cl)O[C@]12O
InChIInChI=1S/C23H23BClNO7/c1-11-7-16-20(22(29)26(21(16)28)13-4-2-3-12(8-13)24(31)32)17-10-19(33-23(11,17)30)15-6-5-14(27)9-18(15)25/h2-6,8-9,11,16-17,19-20,27,30-32H,7,10H2,1H3/t11-,16-,17-,19-,20-,23+/m0/s1
InChIKeyRYOIMQALXCQXFX-YSSNENNASA-N
MW471.70 g/mol
LogP1.34
Rot. Bonds3

About [3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 23919022) has the molecular formula C23H23BClNO7 and a molecular weight of 471.70 g/mol. Its IUPAC name is [3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID23919022
Molecular FormulaC23H23BClNO7
Molecular Weight471.70 g/mol
Exact Mass471.13
IUPAC Name[3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
SMILESC[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)cc3Cl)O[C@]12O
InChIInChI=1S/C23H23BClNO7/c1-11-7-16-20(22(29)26(21(16)28)13-4-2-3-12(8-13)24(31)32)17-10-19(33-23(11,17)30)15-6-5-14(27)9-18(15)25/h2-6,8-9,11,16-17,19-20,27,30-32H,7,10H2,1H3/t11-,16-,17-,19-,20-,23+/m0/s1
InChIKeyRYOIMQALXCQXFX-YSSNENNASA-N
XLogP1.34
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.70
LogP ≤ 51.34
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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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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Related Compounds

[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
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23890996
(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23919021
[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23776990
[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
[3-[2-(3-boronophenyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 3295971
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23946967
[3-[2-(3-boronophenyl)-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 4053350
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-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 23975025
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 6638693
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(2-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 6638161
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23776999

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (CID 23919022) is [3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is C[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)cc3Cl)O[C@]12O.
What is the InChIKey of [3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is RYOIMQALXCQXFX-YSSNENNASA-N. The full InChI is InChI=1S/C23H23BClNO7/c1-11-7-16-20(22(29)26(21(16)28)13-4-2-3-12(8-13)24(31)32)17-10-19(33-23(11,17)30)15-6-5-14(27)9-18(15)25/h2-6,8-9,11,16-17,19-20,27,30-32H,7,10H2,1H3/t11-,16-,17-,19-,20-,23+/m0/s1.
What are the key properties of [3-[(3aS,5S,5aR,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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 471.70 g/mol, XLogP of 1.34, 3 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)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-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 23919022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).