(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H27ClF6N2O6 — CID 6653700

About (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653700) has the molecular formula C39H27ClF6N2O6 and a molecular weight of 769.09 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653700
• Molecular Formula: C39H27ClF6N2O6
• Molecular Weight: 769.09 g/mol
• Exact Mass: 768.15
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(CO)o2)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C39H27ClF6N2O6/c40-22-7-4-8-23(16-22)48-34(51)29-17-28-26(32(30-12-9-25(18-49)54-30)37(29,36(48)53)19-5-2-1-3-6-19)10-11-27-31(28)35(52)47(33(27)50)24-14-20(38(41,42)43)13-21(15-24)39(44,45)46/h1-10,12-16,27-29,31-32,49H,11,17-18H2/t27-,28+,29-,31-,32+,37+/m0/s1
• InChIKey: WDAVHGVXZMWHEE-PJUGLJRXSA-N
• XLogP: 7.83
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.09
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653700) is (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(CO)o2)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WDAVHGVXZMWHEE-PJUGLJRXSA-N. The full InChI is InChI=1S/C39H27ClF6N2O6/c40-22-7-4-8-23(16-22)48-34(51)29-17-28-26(32(30-12-9-25(18-49)54-30)37(29,36(48)53)19-5-2-1-3-6-19)10-11-27-31(28)35(52)47(33(27)50)24-14-20(38(41,42)43)13-21(15-24)39(44,45)46/h1-10,12-16,27-29,31-32,49H,11,17-18H2/t27-,28+,29-,31-,32+,37+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 769.09 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).