(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C48H38N2O8 — CID 6638641

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C48H38N2O8/c1-2-58-39-25-31(17-24-38(39)51)40-34-22-23-35-41(47(56)49(45(35)54)32-18-13-29(14-19-32)43(52)27-9-5-3-6-10-27)36(34)26-37-42(40)48(57)50(46(37)55)33-20-15-30(16-21-33)44(53)28-11-7-4-8-12-28/h3-22,24-25,35-37,40-42,51H,2,23,26H2,1H3/t35-,36+,37+,40-,41-,42+/m0/s1
InChIKeyDSYGKKRAJYHLBX-OOMNQGHLSA-N
MW770.84 g/mol
LogP7.30
Rot. Bonds9

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638641) has the molecular formula C48H38N2O8 and a molecular weight of 770.84 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6638641
Molecular FormulaC48H38N2O8
Molecular Weight770.84 g/mol
Exact Mass770.26
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C48H38N2O8/c1-2-58-39-25-31(17-24-38(39)51)40-34-22-23-35-41(47(56)49(45(35)54)32-18-13-29(14-19-32)43(52)27-9-5-3-6-10-27)36(34)26-37-42(40)48(57)50(46(37)55)33-20-15-30(16-21-33)44(53)28-11-7-4-8-12-28/h3-22,24-25,35-37,40-42,51H,2,23,26H2,1H3/t35-,36+,37+,40-,41-,42+/m0/s1
InChIKeyDSYGKKRAJYHLBX-OOMNQGHLSA-N
XLogP7.30
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638869
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638640
6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4982591
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638626
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638868
2-(4-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3353229
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637865
2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3673148
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638359
2,8-bis(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4125804
2,8-bis(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4570849
2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4125308

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638641) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]23)ccc1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is DSYGKKRAJYHLBX-OOMNQGHLSA-N. The full InChI is InChI=1S/C48H38N2O8/c1-2-58-39-25-31(17-24-38(39)51)40-34-22-23-35-41(47(56)49(45(35)54)32-18-13-29(14-19-32)43(52)27-9-5-3-6-10-27)36(34)26-37-42(40)48(57)50(46(37)55)33-20-15-30(16-21-33)44(53)28-11-7-4-8-12-28/h3-22,24-25,35-37,40-42,51H,2,23,26H2,1H3/t35-,36+,37+,40-,41-,42+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 770.84 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).