2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H28F12N2O6 — CID 3265068

IUPAC2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3c3ccc(OCc4ccccc4)cc3O)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C43H28F12N2O6/c44-40(45,46)20-10-21(41(47,48)49)13-24(12-20)56-36(59)29-9-8-27-30(34(29)38(56)61)17-31-35(33(27)28-7-6-26(16-32(28)58)63-18-19-4-2-1-3-5-19)39(62)57(37(31)60)25-14-22(42(50,51)52)11-23(15-25)43(53,54)55/h1-8,10-16,29-31,33-35,58H,9,17-18H2
InChIKeyXASZNVXUBWSHIH-UHFFFAOYSA-N
MW896.68 g/mol
LogP10.09
Rot. Bonds6

About 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3265068) has the molecular formula C43H28F12N2O6 and a molecular weight of 896.68 g/mol. Its IUPAC name is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3265068
Molecular FormulaC43H28F12N2O6
Molecular Weight896.68 g/mol
Exact Mass896.18
IUPAC Name2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3c3ccc(OCc4ccccc4)cc3O)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C43H28F12N2O6/c44-40(45,46)20-10-21(41(47,48)49)13-24(12-20)56-36(59)29-9-8-27-30(34(29)38(56)61)17-31-35(33(27)28-7-6-26(16-32(28)58)63-18-19-4-2-1-3-5-19)39(62)57(37(31)60)25-14-22(42(50,51)52)11-23(15-25)43(53,54)55/h1-8,10-16,29-31,33-35,58H,9,17-18H2
InChIKeyXASZNVXUBWSHIH-UHFFFAOYSA-N
XLogP10.09
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.68
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6666438
6-(2-hydroxy-4-phenylmethoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4520022
2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4151080
2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5043512
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662288
6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4100250
[3-[2-(3-boronophenyl)-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 4053350
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637918
6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4085323
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639236
3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4058904
6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5109576

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3265068) is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3c3ccc(OCc4ccccc4)cc3O)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XASZNVXUBWSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28F12N2O6/c44-40(45,46)20-10-21(41(47,48)49)13-24(12-20)56-36(59)29-9-8-27-30(34(29)38(56)61)17-31-35(33(27)28-7-6-26(16-32(28)58)63-18-19-4-2-1-3-5-19)39(62)57(37(31)60)25-14-22(42(50,51)52)11-23(15-25)43(53,54)55/h1-8,10-16,29-31,33-35,58H,9,17-18H2.
What are the key properties of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 896.68 g/mol, XLogP of 10.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3265068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).