(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C53H48N2O10 — CID 6638297

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6ccc(C=Cc7cc(OC)ccc7OC)cc6)C(=O)[C@H]4[C@H]5c4c(O)cccc4OC)C3=O)cc2)c1
InChIInChI=1S/C53H48N2O10/c1-61-36-21-25-43(63-3)32(27-36)15-9-30-11-17-34(18-12-30)54-50(57)39-24-23-38-40(46(39)52(54)59)29-41-48(47(38)49-42(56)7-6-8-45(49)65-5)53(60)55(51(41)58)35-19-13-31(14-20-35)10-16-33-28-37(62-2)22-26-44(33)64-4/h6-23,25-28,39-41,46-48,56H,24,29H2,1-5H3/t39-,40+,41+,46-,47-,48+/m0/s1
InChIKeyGEGPLFDVZWQCIL-OMKKZYOSSA-N
MW872.97 g/mol
LogP8.82
Rot. Bonds12

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638297) has the molecular formula C53H48N2O10 and a molecular weight of 872.97 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6638297
Molecular FormulaC53H48N2O10
Molecular Weight872.97 g/mol
Exact Mass872.33
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6ccc(C=Cc7cc(OC)ccc7OC)cc6)C(=O)[C@H]4[C@H]5c4c(O)cccc4OC)C3=O)cc2)c1
InChIInChI=1S/C53H48N2O10/c1-61-36-21-25-43(63-3)32(27-36)15-9-30-11-17-34(18-12-30)54-50(57)39-24-23-38-40(46(39)52(54)59)29-41-48(47(38)49-42(56)7-6-8-45(49)65-5)53(60)55(51(41)58)35-19-13-31(14-20-35)10-16-33-28-37(62-2)22-26-44(33)64-4/h6-23,25-28,39-41,46-48,56H,24,29H2,1-5H3/t39-,40+,41+,46-,47-,48+/m0/s1
InChIKeyGEGPLFDVZWQCIL-OMKKZYOSSA-N
XLogP8.82
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.97
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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

3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxyphenyl)-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6638314
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638291
2,8-bis(4-chlorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3432307
2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4100975
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638302
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638057
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638703
(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
(3aS,6R,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664921
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657093
6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4282694
2,8-bis(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5094671

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638297) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6ccc(C=Cc7cc(OC)ccc7OC)cc6)C(=O)[C@H]4[C@H]5c4c(O)cccc4OC)C3=O)cc2)c1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is GEGPLFDVZWQCIL-OMKKZYOSSA-N. The full InChI is InChI=1S/C53H48N2O10/c1-61-36-21-25-43(63-3)32(27-36)15-9-30-11-17-34(18-12-30)54-50(57)39-24-23-38-40(46(39)52(54)59)29-41-48(47(38)49-42(56)7-6-8-45(49)65-5)53(60)55(51(41)58)35-19-13-31(14-20-35)10-16-33-28-37(62-2)22-26-44(33)64-4/h6-23,25-28,39-41,46-48,56H,24,29H2,1-5H3/t39-,40+,41+,46-,47-,48+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 872.97 g/mol, XLogP of 8.82, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).