(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one

C25H39F3O4Si2 — CID 101462349

IUPAC(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(c2ccc(C(F)(F)F)cc2)=CC(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39F3O4Si2/c1-23(2,3)33(7,8)30-16-21-22(32-34(9,10)24(4,5)6)19(29)15-20(31-21)17-11-13-18(14-12-17)25(26,27)28/h11-15,21-22H,16H2,1-10H3/t21-,22+/m1/s1
InChIKeyVKWKUAMEXVNQFE-YADHBBJMSA-N
MW516.75 g/mol
LogP7.43
Rot. Bonds6

About (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one

(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one (PubChem CID 101462349) has the molecular formula C25H39F3O4Si2 and a molecular weight of 516.75 g/mol. Its IUPAC name is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one
PubChem CID101462349
Molecular FormulaC25H39F3O4Si2
Molecular Weight516.75 g/mol
Exact Mass516.23
IUPAC Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(c2ccc(C(F)(F)F)cc2)=CC(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39F3O4Si2/c1-23(2,3)33(7,8)30-16-21-22(32-34(9,10)24(4,5)6)19(29)15-20(31-21)17-11-13-18(14-12-17)25(26,27)28/h11-15,21-22H,16H2,1-10H3/t21-,22+/m1/s1
InChIKeyVKWKUAMEXVNQFE-YADHBBJMSA-N
XLogP7.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one?
The IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one (CID 101462349) is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one.
What is the SMILES notation for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one?
The canonical SMILES for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(c2ccc(C(F)(F)F)cc2)=CC(=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one?
The InChIKey is VKWKUAMEXVNQFE-YADHBBJMSA-N. The full InChI is InChI=1S/C25H39F3O4Si2/c1-23(2,3)33(7,8)30-16-21-22(32-34(9,10)24(4,5)6)19(29)15-20(31-21)17-11-13-18(14-12-17)25(26,27)28/h11-15,21-22H,16H2,1-10H3/t21-,22+/m1/s1.
What are the key properties of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one?
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one has a molecular weight of 516.75 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 101462349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).