(5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C20H21F3N2O5Si — CID 137329510

About (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 137329510) has the molecular formula C20H21F3N2O5Si and a molecular weight of 454.48 g/mol. Its IUPAC name is (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

• Compound Name: (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
• PubChem CID: 137329510
• Molecular Formula: C20H21F3N2O5Si
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.12
• IUPAC Name: (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2O[SiH](C)C)cc1C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O5Si/c1-18-12-13(19(2,30-18)15(14(18)26)29-31(4)5)17(28)25(16(12)27)9-6-7-11(24-3)10(8-9)20(21,22)23/h6-8,14-15,26-28,31H,1-2,4-5H3/t14-,15-,18?,19?/m1/s1
• InChIKey: UBMBTYCSXGXHSD-QAQJPARQSA-N
• XLogP: 3.66
• TPSA: 88.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The IUPAC name of (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 137329510) is (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

What is the SMILES notation for (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The canonical SMILES for (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2O[SiH](C)C)cc1C(F)(F)F.

What is the InChIKey of (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The InChIKey is UBMBTYCSXGXHSD-QAQJPARQSA-N. The full InChI is InChI=1S/C20H21F3N2O5Si/c1-18-12-13(19(2,30-18)15(14(18)26)29-31(4)5)17(28)25(16(12)27)9-6-7-11(24-3)10(8-9)20(21,22)23/h6-8,14-15,26-28,31H,1-2,4-5H3/t14-,15-,18?,19?/m1/s1.

What are the key properties of (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

(5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 454.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 137329510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).