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

C32H21Cl2F5N2O6S — CID 6645488

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

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6645488) has the molecular formula C32H21Cl2F5N2O6S and a molecular weight of 727.49 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6645488
• Molecular Formula: C32H21Cl2F5N2O6S
• Molecular Weight: 727.49 g/mol
• Exact Mass: 726.04
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(Cc4cccs4)C(=O)[C@@H]3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl
• InChI: InChI=1S/C32H21Cl2F5N2O6S/c1-47-18-9-12(42)4-5-15(18)20-14-6-7-16-19(28(44)40(27(16)43)11-13-3-2-8-48-13)17(14)10-31(33)29(45)41(30(46)32(20,31)34)26-24(38)22(36)21(35)23(37)25(26)39/h2-6,8-9,16-17,19-20,42H,7,10-11H2,1H3/t16-,17+,19-,20+,31+,32-/m0/s1
• InChIKey: SSHUGZUYISHBSU-FCTDUZBGSA-N
• XLogP: 5.92
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.49
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645488) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(Cc4cccs4)C(=O)[C@@H]3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is SSHUGZUYISHBSU-FCTDUZBGSA-N. The full InChI is InChI=1S/C32H21Cl2F5N2O6S/c1-47-18-9-12(42)4-5-15(18)20-14-6-7-16-19(28(44)40(27(16)43)11-13-3-2-8-48-13)17(14)10-31(33)29(45)41(30(46)32(20,31)34)26-24(38)22(36)21(35)23(37)25(26)39/h2-6,8-9,16-17,19-20,42H,7,10-11H2,1H3/t16-,17+,19-,20+,31+,32-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 727.49 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6645488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).