6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol

C28H38ClF3O7Si — CID 123916989

About 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol (PubChem CID 123916989) has the molecular formula C28H38ClF3O7Si and a molecular weight of 607.14 g/mol. Its IUPAC name is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol
• PubChem CID: 123916989
• Molecular Formula: C28H38ClF3O7Si
• Molecular Weight: 607.14 g/mol
• Exact Mass: 606.20
• IUPAC Name: 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol
• SMILES: COC1(c2ccc(Cl)c(Cc3ccc(OCC(F)(F)F)cc3)c2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O
• InChI: InChI=1S/C28H38ClF3O7Si/c1-26(2,3)40(5,6)38-15-22-23(33)24(34)25(35)28(36-4,39-22)19-9-12-21(29)18(14-19)13-17-7-10-20(11-8-17)37-16-27(30,31)32/h7-12,14,22-25,33-35H,13,15-16H2,1-6H3
• InChIKey: CTZFRZBGDGGUIU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.14
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol?

The IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol (CID 123916989) is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol.

What is the SMILES notation for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol?

The canonical SMILES for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol is COC1(c2ccc(Cl)c(Cc3ccc(OCC(F)(F)F)cc3)c2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O.

What is the InChIKey of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol?

The InChIKey is CTZFRZBGDGGUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClF3O7Si/c1-26(2,3)40(5,6)38-15-22-23(33)24(34)25(35)28(36-4,39-22)19-9-12-21(29)18(14-19)13-17-7-10-20(11-8-17)37-16-27(30,31)32/h7-12,14,22-25,33-35H,13,15-16H2,1-6H3.

What are the key properties of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol?

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol has a molecular weight of 607.14 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 123916989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).