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

C31H28N2O6S2 — CID 6637826

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Cc4cccs4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C31H28N2O6S2/c1-39-23-8-2-7-19(27(23)34)24-18-9-10-20-25(30(37)32(28(20)35)14-16-5-3-11-40-16)21(18)13-22-26(24)31(38)33(29(22)36)15-17-6-4-12-41-17/h2-9,11-12,20-22,24-26,34H,10,13-15H2,1H3/t20-,21+,22+,24+,25-,26+/m0/s1
InChIKeyNTVBORIETUMWGO-ZQBPZEJXSA-N
MW588.71 g/mol
LogP4.56
Rot. Bonds6

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6637826) has the molecular formula C31H28N2O6S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-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)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6637826
Molecular FormulaC31H28N2O6S2
Molecular Weight588.71 g/mol
Exact Mass588.14
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Cc4cccs4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C31H28N2O6S2/c1-39-23-8-2-7-19(27(23)34)24-18-9-10-20-25(30(37)32(28(20)35)14-16-5-3-11-40-16)21(18)13-22-26(24)31(38)33(29(22)36)15-17-6-4-12-41-17/h2-9,11-12,20-22,24-26,34H,10,13-15H2,1H3/t20-,21+,22+,24+,25-,26+/m0/s1
InChIKeyNTVBORIETUMWGO-ZQBPZEJXSA-N
XLogP4.56
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.56
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)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-ethoxy-2-hydroxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4223909
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638852
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638206
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638320
(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methoxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663386
6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3670331
2,8-ditert-butyl-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4115170
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637834
2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4151079
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2-carboxyethyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6637890
8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5164436
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-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)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6637826) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-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)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-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)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Cc4cccs4)C(=O)[C@@H]23)c1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is NTVBORIETUMWGO-ZQBPZEJXSA-N. The full InChI is InChI=1S/C31H28N2O6S2/c1-39-23-8-2-7-19(27(23)34)24-18-9-10-20-25(30(37)32(28(20)35)14-16-5-3-11-40-16)21(18)13-22-26(24)31(38)33(29(22)36)15-17-6-4-12-41-17/h2-9,11-12,20-22,24-26,34H,10,13-15H2,1H3/t20-,21+,22+,24+,25-,26+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 588.71 g/mol, XLogP of 4.56, 6 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)-6-(2-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6637826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).