[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

C30H25BBrNO8 — CID 6663113

IUPAC[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
SMILESO=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C30H25BBrNO8/c32-22-14-23(35)27-21(28(22)36)13-20-17(25(27)18-6-1-2-7-24(18)41-11-10-34)8-9-19-26(20)30(38)33(29(19)37)16-5-3-4-15(12-16)31(39)40/h1-8,12,14,19-20,25-26,34,39-40H,9-11,13H2/t19-,20+,25+,26-/m0/s1
InChIKeyZHPXVNHXCJUSNX-XJQCFKMBSA-N
MW618.25 g/mol
LogP1.70
Rot. Bonds6

About [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 6663113) has the molecular formula C30H25BBrNO8 and a molecular weight of 618.25 g/mol. Its IUPAC name is [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID6663113
Molecular FormulaC30H25BBrNO8
Molecular Weight618.25 g/mol
Exact Mass617.09
IUPAC Name[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
SMILESO=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C30H25BBrNO8/c32-22-14-23(35)27-21(28(22)36)13-20-17(25(27)18-6-1-2-7-24(18)41-11-10-34)8-9-19-26(20)30(38)33(29(19)37)16-5-3-4-15(12-16)31(39)40/h1-8,12,14,19-20,25-26,34,39-40H,9-11,13H2/t19-,20+,25+,26-/m0/s1
InChIKeyZHPXVNHXCJUSNX-XJQCFKMBSA-N
XLogP1.70
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.25
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663107
(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664611
methyl 9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4228332
(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661905
(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663104
2-(4-ethylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4139665
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664619
9-bromo-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4174523
[3-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6663379
2-(4-ethenylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3523823
[3-[6-(2-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 4226141
(3aS,6R,11aS,11bR)-2-tert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664614

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (CID 6663113) is [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is ZHPXVNHXCJUSNX-XJQCFKMBSA-N. The full InChI is InChI=1S/C30H25BBrNO8/c32-22-14-23(35)27-21(28(22)36)13-20-17(25(27)18-6-1-2-7-24(18)41-11-10-34)8-9-19-26(20)30(38)33(29(19)37)16-5-3-4-15(12-16)31(39)40/h1-8,12,14,19-20,25-26,34,39-40H,9-11,13H2/t19-,20+,25+,26-/m0/s1.
What are the key properties of [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 618.25 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 6663113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).