4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

C36H30Cl2N2O7 — CID 6652659

IUPAC4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)cc2Cl)C1=O
InChIInChI=1S/C36H30Cl2N2O7/c37-20-8-4-9-21(16-20)40-33(45)27-18-26-23(13-14-25-30(26)34(46)39(32(25)44)15-5-10-29(42)43)31(24-12-11-22(41)17-28(24)38)36(27,35(40)47)19-6-2-1-3-7-19/h1-4,6-9,11-13,16-17,25-27,30-31,41H,5,10,14-15,18H2,(H,42,43)/t25-,26+,27-,30-,31+,36+/m0/s1
InChIKeyMURANUHLICIZQT-NNLDAYLQSA-N
MW673.55 g/mol
LogP5.73
Rot. Bonds7

About 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 6652659) has the molecular formula C36H30Cl2N2O7 and a molecular weight of 673.55 g/mol. Its IUPAC name is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
PubChem CID6652659
Molecular FormulaC36H30Cl2N2O7
Molecular Weight673.55 g/mol
Exact Mass672.14
IUPAC Name4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)cc2Cl)C1=O
InChIInChI=1S/C36H30Cl2N2O7/c37-20-8-4-9-21(16-20)40-33(45)27-18-26-23(13-14-25-30(26)34(46)39(32(25)44)15-5-10-29(42)43)31(24-12-11-22(41)17-28(24)38)36(27,35(40)47)19-6-2-1-3-7-19/h1-4,6-9,11-13,16-17,25-27,30-31,41H,5,10,14-15,18H2,(H,42,43)/t25-,26+,27-,30-,31+,36+/m0/s1
InChIKeyMURANUHLICIZQT-NNLDAYLQSA-N
XLogP5.73
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.55
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6651747
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6652888
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6653951
6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5102511
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652858
6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4200049
3-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4195011
3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4133110
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6652964
3-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6657902
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652873
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651277

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The IUPAC name of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 6652659) is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)cc2Cl)C1=O.
What is the InChIKey of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The InChIKey is MURANUHLICIZQT-NNLDAYLQSA-N. The full InChI is InChI=1S/C36H30Cl2N2O7/c37-20-8-4-9-21(16-20)40-33(45)27-18-26-23(13-14-25-30(26)34(46)39(32(25)44)15-5-10-29(42)43)31(24-12-11-22(41)17-28(24)38)36(27,35(40)47)19-6-2-1-3-7-19/h1-4,6-9,11-13,16-17,25-27,30-31,41H,5,10,14-15,18H2,(H,42,43)/t25-,26+,27-,30-,31+,36+/m0/s1.
What are the key properties of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 673.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6652659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).