[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

C23H24BNO8 — CID 23890996

IUPAC[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
SMILESO=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1c1cccc(B(O)O)c1
InChIInChI=1S/C23H24BNO8/c26-11-12-8-16-20(17-10-19(33-23(12,17)30)15-6-1-2-7-18(15)27)22(29)25(21(16)28)14-5-3-4-13(9-14)24(31)32/h1-7,9,12,16-17,19-20,26-27,30-32H,8,10-11H2/t12-,16+,17+,19+,20+,23-/m1/s1
InChIKeyVDSKYFBPBJUWNQ-DJYSFWMOSA-N
MW453.26 g/mol
LogP-0.34
Rot. Bonds4

About [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

[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 (PubChem CID 23890996) has the molecular formula C23H24BNO8 and a molecular weight of 453.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23890996
Molecular FormulaC23H24BNO8
Molecular Weight453.26 g/mol
Exact Mass453.16
IUPAC Name[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
SMILESO=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1c1cccc(B(O)O)c1
InChIInChI=1S/C23H24BNO8/c26-11-12-8-16-20(17-10-19(33-23(12,17)30)15-6-1-2-7-18(15)27)22(29)25(21(16)28)14-5-3-4-13(9-14)24(31)32/h1-7,9,12,16-17,19-20,26-27,30-32H,8,10-11H2/t12-,16+,17+,19+,20+,23-/m1/s1
InChIKeyVDSKYFBPBJUWNQ-DJYSFWMOSA-N
XLogP-0.34
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
(3aS,5R,5aS,7S,8aS,8bR)-2-(4-anilinophenyl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23863139
(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
[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-[(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
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23974992
[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
[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,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
(3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23747824
(3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23863138
(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23863142

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1c1cccc(B(O)O)c1.
What is the InChIKey of [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?
The InChIKey is VDSKYFBPBJUWNQ-DJYSFWMOSA-N. The full InChI is InChI=1S/C23H24BNO8/c26-11-12-8-16-20(17-10-19(33-23(12,17)30)15-6-1-2-7-18(15)27)22(29)25(21(16)28)14-5-3-4-13(9-14)24(31)32/h1-7,9,12,16-17,19-20,26-27,30-32H,8,10-11H2/t12-,16+,17+,19+,20+,23-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 453.26 g/mol, XLogP of -0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23890996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).