[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

C34H32B2N2O11 — CID 6638693

IUPAC[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
SMILESCOc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C34H32B2N2O11/c1-48-25-13-20(39)14-26(49-2)30(25)28-21-9-10-22-27(33(42)37(31(22)40)18-7-3-5-16(11-18)35(44)45)23(21)15-24-29(28)34(43)38(32(24)41)19-8-4-6-17(12-19)36(46)47/h3-9,11-14,22-24,27-29,39,44-47H,10,15H2,1-2H3/t22-,23+,24+,27-,28-,29+/m0/s1
InChIKeyVLVSWUPRHGAGRN-BLYUOXNHSA-N
MW666.26 g/mol
LogP-0.19
Rot. Bonds7

About [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

[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 (PubChem CID 6638693) has the molecular formula C34H32B2N2O11 and a molecular weight of 666.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6638693
Molecular FormulaC34H32B2N2O11
Molecular Weight666.26 g/mol
Exact Mass666.22
IUPAC Name[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
SMILESCOc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C34H32B2N2O11/c1-48-25-13-20(39)14-26(49-2)30(25)28-21-9-10-22-27(33(42)37(31(22)40)18-7-3-5-16(11-18)35(44)45)23(21)15-24-29(28)34(43)38(32(24)41)19-8-4-6-17(12-19)36(46)47/h3-9,11-14,22-24,27-29,39,44-47H,10,15H2,1-2H3/t22-,23+,24+,27-,28-,29+/m0/s1
InChIKeyVLVSWUPRHGAGRN-BLYUOXNHSA-N
XLogP-0.19
TPSA194.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-(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 with MolForge

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Related Compounds

[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-(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-[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
2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5070985
[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
[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
6-(4-hydroxy-2,6-dimethoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3563479
[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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxyphenyl)-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6638314
[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
2,8-bis(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5094671
2,8-bis(4-chlorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3432307

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]12.
What is the InChIKey of [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?
The InChIKey is VLVSWUPRHGAGRN-BLYUOXNHSA-N. The full InChI is InChI=1S/C34H32B2N2O11/c1-48-25-13-20(39)14-26(49-2)30(25)28-21-9-10-22-27(33(42)37(31(22)40)18-7-3-5-16(11-18)35(44)45)23(21)15-24-29(28)34(43)38(32(24)41)19-8-4-6-17(12-19)36(46)47/h3-9,11-14,22-24,27-29,39,44-47H,10,15H2,1-2H3/t22-,23+,24+,27-,28-,29+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 666.26 g/mol, XLogP of -0.19, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6638693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).