[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

C30H26BNO8 — CID 4226141

IUPAC[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
SMILESCOc1ccc(O)c(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1
InChIInChI=1S/C30H26BNO8/c1-14-10-24(34)27-22(28(14)35)13-20-18(25(27)21-12-17(40-2)6-9-23(21)33)7-8-19-26(20)30(37)32(29(19)36)16-5-3-4-15(11-16)31(38)39/h3-7,9-12,19-20,25-26,33,38-39H,8,13H2,1-2H3
InChIKeyURMKDHSYYRDNED-UHFFFAOYSA-N
MW539.35 g/mol
LogP1.71
Rot. Bonds4

About [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

[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 (PubChem CID 4226141) has the molecular formula C30H26BNO8 and a molecular weight of 539.35 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID4226141
Molecular FormulaC30H26BNO8
Molecular Weight539.35 g/mol
Exact Mass539.18
IUPAC Name[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
SMILESCOc1ccc(O)c(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1
InChIInChI=1S/C30H26BNO8/c1-14-10-24(34)27-22(28(14)35)13-20-18(25(27)21-12-17(40-2)6-9-23(21)33)7-8-19-26(20)30(37)32(29(19)36)16-5-3-4-15(11-16)31(38)39/h3-7,9-12,19-20,25-26,33,38-39H,8,13H2,1-2H3
InChIKeyURMKDHSYYRDNED-UHFFFAOYSA-N
XLogP1.71
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-hydroxy-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4605129
[3-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6666305
[3-[(3aS,6R,11aS,11bR)-6-(3-chloro-4-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 6664329
(3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663465
6-(2-hydroxy-4-methoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5150619
2-(4-benzoylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3425585
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663613
(3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663612
9-bromo-2-(4-chlorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3528571
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665012

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(O)c(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1.
What is the InChIKey of [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?
The InChIKey is URMKDHSYYRDNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BNO8/c1-14-10-24(34)27-22(28(14)35)13-20-18(25(27)21-12-17(40-2)6-9-23(21)33)7-8-19-26(20)30(37)32(29(19)36)16-5-3-4-15(11-16)31(38)39/h3-7,9-12,19-20,25-26,33,38-39H,8,13H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 539.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 4226141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).