(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H25Cl2F5N2O5 — CID 6644734

About (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644734) has the molecular formula C32H25Cl2F5N2O5 and a molecular weight of 683.46 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6644734
• Molecular Formula: C32H25Cl2F5N2O5
• Molecular Weight: 683.46 g/mol
• Exact Mass: 682.11
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C32H25Cl2F5N2O5/c33-31-12-18-16(10-11-17-19(18)28(44)40(27(17)43)14-4-2-1-3-5-14)20(13-6-8-15(42)9-7-13)32(31,34)30(46)41(29(31)45)26-24(38)22(36)21(35)23(37)25(26)39/h6-10,14,17-20,42H,1-5,11-12H2/t17-,18+,19-,20-,31+,32-/m0/s1
• InChIKey: UCVODCGEAMIZNC-VDHRRWPNSA-N
• XLogP: 5.98
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.46
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644734) is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1C1CCCCC1.

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

The InChIKey is UCVODCGEAMIZNC-VDHRRWPNSA-N. The full InChI is InChI=1S/C32H25Cl2F5N2O5/c33-31-12-18-16(10-11-17-19(18)28(44)40(27(17)43)14-4-2-1-3-5-14)20(13-6-8-15(42)9-7-13)32(31,34)30(46)41(29(31)45)26-24(38)22(36)21(35)23(37)25(26)39/h6-10,14,17-20,42H,1-5,11-12H2/t17-,18+,19-,20-,31+,32-/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 683.46 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).