(3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C34H26F6N4O10 — CID 159747092

About (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 159747092) has the molecular formula C34H26F6N4O10 and a molecular weight of 764.59 g/mol. Its IUPAC name is (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 159747092
• Molecular Formula: C34H26F6N4O10
• Molecular Weight: 764.59 g/mol
• Exact Mass: 764.16
• IUPAC Name: (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2C(=O)[C@@H]3C4OC(C)([C@@H]3C2=O)[C@@H](O)[C@H]4O)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)[C@@H]3C4OC(C)([C@H](O)[C@@H]4O)[C@@H]3C2=O)cc1C(F)(F)F
• InChI: InChI=1S/2C17H13F3N2O5/c2*1-16-10-9(12(27-16)11(23)13(16)24)14(25)22(15(10)26)6-3-4-8(21-2)7(5-6)17(18,19)20/h2*3-5,9-13,23-24H,1H3/t9-,10-,11+,12?,13+,16?;9-,10-,11-,12?,13-,16?/m00/s1
• InChIKey: NDEFBOLXKHZOHE-CEYBLQJASA-N
• XLogP: 2.51
• TPSA: 182.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 159747092) is (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)[C@@H]3C4OC(C)([C@@H]3C2=O)[C@@H](O)[C@H]4O)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)[C@@H]3C4OC(C)([C@H](O)[C@@H]4O)[C@@H]3C2=O)cc1C(F)(F)F.

What is the InChIKey of (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?

The InChIKey is NDEFBOLXKHZOHE-CEYBLQJASA-N. The full InChI is InChI=1S/2C17H13F3N2O5/c2*1-16-10-9(12(27-16)11(23)13(16)24)14(25)22(15(10)26)6-3-4-8(21-2)7(5-6)17(18,19)20/h2*3-5,9-13,23-24H,1H3/t9-,10-,11+,12?,13+,16?;9-,10-,11-,12?,13-,16?/m00/s1.

What are the key properties of (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?

(3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 764.59 g/mol, XLogP of 2.51, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 159747092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).