6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H30N2O6S — CID 3675368

IUPAC6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cccc(O)c1C1C2=CCC3C(=O)N(Cc4cccs4)C(=O)C3C2CC2C(=O)N(c3ccccc3)C(=O)C21C
InChIInChI=1S/C33H30N2O6S/c1-33-23(30(38)35(32(33)40)18-8-4-3-5-9-18)16-22-20(28(33)27-24(36)11-6-12-25(27)41-2)13-14-21-26(22)31(39)34(29(21)37)17-19-10-7-15-42-19/h3-13,15,21-23,26,28,36H,14,16-17H2,1-2H3
InChIKeyXZRKYRJAGFRCKG-UHFFFAOYSA-N
MW582.68 g/mol
LogP4.89
Rot. Bonds5

About 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3675368) has the molecular formula C33H30N2O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3675368
Molecular FormulaC33H30N2O6S
Molecular Weight582.68 g/mol
Exact Mass582.18
IUPAC Name6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cccc(O)c1C1C2=CCC3C(=O)N(Cc4cccs4)C(=O)C3C2CC2C(=O)N(c3ccccc3)C(=O)C21C
InChIInChI=1S/C33H30N2O6S/c1-33-23(30(38)35(32(33)40)18-8-4-3-5-9-18)16-22-20(28(33)27-24(36)11-6-12-25(27)41-2)13-14-21-26(22)31(39)34(29(21)37)17-19-10-7-15-42-19/h3-13,15,21-23,26,28,36H,14,16-17H2,1-2H3
InChIKeyXZRKYRJAGFRCKG-UHFFFAOYSA-N
XLogP4.89
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-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)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657304
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656850
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3685751
(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657382
2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3682383
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4258796
2-benzyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197040
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656291
2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150241
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653468
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6656308
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655949

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3675368) is 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(Cc4cccs4)C(=O)C3C2CC2C(=O)N(c3ccccc3)C(=O)C21C.
What is the InChIKey of 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XZRKYRJAGFRCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6S/c1-33-23(30(38)35(32(33)40)18-8-4-3-5-9-18)16-22-20(28(33)27-24(36)11-6-12-25(27)41-2)13-14-21-26(22)31(39)34(29(21)37)17-19-10-7-15-42-19/h3-13,15,21-23,26,28,36H,14,16-17H2,1-2H3.
What are the key properties of 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 582.68 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3675368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).