[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

C33H30B2N2O9 — CID 6638161

IUPAC[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
SMILESCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C33H30B2N2O9/c1-16-5-2-10-22(29(16)38)26-21-11-12-23-27(32(41)36(30(23)39)19-8-3-6-17(13-19)34(43)44)24(21)15-25-28(26)33(42)37(31(25)40)20-9-4-7-18(14-20)35(45)46/h2-11,13-14,23-28,38,43-46H,12,15H2,1H3/t23-,24+,25+,26+,27-,28+/m0/s1
InChIKeyZMPWIRPDEINUDN-QTSJQLFVSA-N
MW620.23 g/mol
LogP0.11
Rot. Bonds5

About [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

[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 (PubChem CID 6638161) has the molecular formula C33H30B2N2O9 and a molecular weight of 620.23 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6638161
Molecular FormulaC33H30B2N2O9
Molecular Weight620.23 g/mol
Exact Mass620.21
IUPAC Name[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
SMILESCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C33H30B2N2O9/c1-16-5-2-10-22(29(16)38)26-21-11-12-23-27(32(41)36(30(23)39)19-8-3-6-17(13-19)34(43)44)24(21)15-25-28(26)33(42)37(31(25)40)20-9-4-7-18(14-20)35(45)46/h2-11,13-14,23-28,38,43-46H,12,15H2,1H3/t23-,24+,25+,26+,27-,28+/m0/s1
InChIKeyZMPWIRPDEINUDN-QTSJQLFVSA-N
XLogP0.11
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.23
LogP ≤ 50.11
H-Bond Donors ≤ 55
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'}

Analyze [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 with MolForge

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Related Compounds

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 6637895
[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-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 4185618
[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
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638146
[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-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-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 4056745
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637795
[3-[6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 5065120
[3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 4176033
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637865
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637834

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]23)c1O.
What is the InChIKey of [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?
The InChIKey is ZMPWIRPDEINUDN-QTSJQLFVSA-N. The full InChI is InChI=1S/C33H30B2N2O9/c1-16-5-2-10-22(29(16)38)26-21-11-12-23-27(32(41)36(30(23)39)19-8-3-6-17(13-19)34(43)44)24(21)15-25-28(26)33(42)37(31(25)40)20-9-4-7-18(14-20)35(45)46/h2-11,13-14,23-28,38,43-46H,12,15H2,1H3/t23-,24+,25+,26+,27-,28+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 620.23 g/mol, XLogP of 0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6638161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).