[3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C30H27BCl2N2O7 — CID 5202016

IUPAC[3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
InChIInChI=1S/C30H27BCl2N2O7/c1-3-6-15-7-4-10-20(24(15)36)23-18-11-12-19-22(21(18)14-29(32)27(39)34(2)28(40)30(23,29)33)26(38)35(25(19)37)17-9-5-8-16(13-17)31(41)42/h3-5,7-11,13,19,21-23,36,41-42H,1,6,12,14H2,2H3
InChIKeyYWKDVBAATTURJI-UHFFFAOYSA-N
MW609.27 g/mol
LogP1.99
Rot. Bonds5

About [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 5202016) has the molecular formula C30H27BCl2N2O7 and a molecular weight of 609.27 g/mol. Its IUPAC name is [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID5202016
Molecular FormulaC30H27BCl2N2O7
Molecular Weight609.27 g/mol
Exact Mass608.13
IUPAC Name[3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
InChIInChI=1S/C30H27BCl2N2O7/c1-3-6-15-7-4-10-20(24(15)36)23-18-11-12-19-22(21(18)14-29(32)27(39)34(2)28(40)30(23,29)33)26(38)35(25(19)37)17-9-5-8-16(13-17)31(41)42/h3-5,7-11,13,19,21-23,36,41-42H,1,6,12,14H2,2H3
InChIKeyYWKDVBAATTURJI-UHFFFAOYSA-N
XLogP1.99
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.27
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5044839
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3624083
6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3624084
[3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 3395803
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[2-(4-hydroxyphenyl)ethyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643905
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6643962
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643857
3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4575381
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6642327
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3541481
6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4205921
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6642175

Frequently Asked Questions

What is the IUPAC name of [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 5202016) is [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is C=CCc1cccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O.
What is the InChIKey of [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is YWKDVBAATTURJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BCl2N2O7/c1-3-6-15-7-4-10-20(24(15)36)23-18-11-12-19-22(21(18)14-29(32)27(39)34(2)28(40)30(23,29)33)26(38)35(25(19)37)17-9-5-8-16(13-17)31(41)42/h3-5,7-11,13,19,21-23,36,41-42H,1,6,12,14H2,2H3.
What are the key properties of [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
[3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 609.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 5202016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).