[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

C30H25BClNO8 — CID 6664329

IUPAC[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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)cc(Cl)c1O
InChIInChI=1S/C30H25BClNO8/c1-13-8-22(34)26-20(27(13)35)12-19-17(24(26)14-9-21(32)28(36)23(10-14)41-2)6-7-18-25(19)30(38)33(29(18)37)16-5-3-4-15(11-16)31(39)40/h3-6,8-11,18-19,24-25,36,39-40H,7,12H2,1-2H3/t18-,19+,24-,25-/m0/s1
InChIKeyUKVPTTFSYIOCHH-JHFSOIRNSA-N
MW573.79 g/mol
LogP2.37
Rot. Bonds4

About [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

[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 (PubChem CID 6664329) has the molecular formula C30H25BClNO8 and a molecular weight of 573.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6664329
Molecular FormulaC30H25BClNO8
Molecular Weight573.79 g/mol
Exact Mass573.14
IUPAC Name[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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)cc(Cl)c1O
InChIInChI=1S/C30H25BClNO8/c1-13-8-22(34)26-20(27(13)35)12-19-17(24(26)14-9-21(32)28(36)23(10-14)41-2)6-7-18-25(19)30(38)33(29(18)37)16-5-3-4-15(11-16)31(39)40/h3-6,8-11,18-19,24-25,36,39-40H,7,12H2,1-2H3/t18-,19+,24-,25-/m0/s1
InChIKeyUKVPTTFSYIOCHH-JHFSOIRNSA-N
XLogP2.37
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.79
LogP ≤ 52.37
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-[(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 with MolForge

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Related Compounds

(3aS,6R,11aS,11bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664261
[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)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664337
[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
(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664296
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664393
6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4077623
(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664345
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662795
(3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665817
6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3315523
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664391

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)cc(Cl)c1O.
What is the InChIKey of [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?
The InChIKey is UKVPTTFSYIOCHH-JHFSOIRNSA-N. The full InChI is InChI=1S/C30H25BClNO8/c1-13-8-22(34)26-20(27(13)35)12-19-17(24(26)14-9-21(32)28(36)23(10-14)41-2)6-7-18-25(19)30(38)33(29(18)37)16-5-3-4-15(11-16)31(39)40/h3-6,8-11,18-19,24-25,36,39-40H,7,12H2,1-2H3/t18-,19+,24-,25-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 573.79 g/mol, XLogP of 2.37, 4 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)-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 is sourced from PubChem (CID 6664329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).