(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

C40H32ClFN2O6 — CID 6651277

IUPAC(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
SMILESO=C1[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]3c2cccc(F)c2O)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C40H32ClFN2O6/c41-24-8-4-9-25(20-24)44-37(48)31-21-30-27(16-17-28-33(30)38(49)43(36(28)47)19-18-22-12-14-26(45)15-13-22)34(29-10-5-11-32(42)35(29)46)40(31,39(44)50)23-6-2-1-3-7-23/h1-16,20,28,30-31,33-34,45-46H,17-19,21H2/t28-,30+,31-,33-,34+,40+/m0/s1
InChIKeyJBGOXXHCIBHRBT-MXCBRTMASA-N
MW691.16 g/mol
LogP6.30
Rot. Bonds6

About (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

(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 (PubChem CID 6651277) has the molecular formula C40H32ClFN2O6 and a molecular weight of 691.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6651277
Molecular FormulaC40H32ClFN2O6
Molecular Weight691.16 g/mol
Exact Mass690.19
IUPAC Name(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
SMILESO=C1[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]3c2cccc(F)c2O)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C40H32ClFN2O6/c41-24-8-4-9-25(20-24)44-37(48)31-21-30-27(16-17-28-33(30)38(49)43(36(28)47)19-18-22-12-14-26(45)15-13-22)34(29-10-5-11-32(42)35(29)46)40(31,39(44)50)23-6-2-1-3-7-23/h1-16,20,28,30-31,33-34,45-46H,17-19,21H2/t28-,30+,31-,33-,34+,40+/m0/s1
InChIKeyJBGOXXHCIBHRBT-MXCBRTMASA-N
XLogP6.30
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.16
LogP ≤ 56.30
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'}

Analyze (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 with MolForge

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Related Compounds

(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
8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 3534284
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 6653785
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-5-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 6651809
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655837
8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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 5240139
2-tert-butyl-8-(3-chlorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3396526
2-benzyl-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3278780
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651338
(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
8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5102509
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[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]3c2cccc(F)c2O)C(=O)N1CCc1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is JBGOXXHCIBHRBT-MXCBRTMASA-N. The full InChI is InChI=1S/C40H32ClFN2O6/c41-24-8-4-9-25(20-24)44-37(48)31-21-30-27(16-17-28-33(30)38(49)43(36(28)47)19-18-22-12-14-26(45)15-13-22)34(29-10-5-11-32(42)35(29)46)40(31,39(44)50)23-6-2-1-3-7-23/h1-16,20,28,30-31,33-34,45-46H,17-19,21H2/t28-,30+,31-,33-,34+,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 691.16 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6651277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).