[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate

C22H30F3O9PSi — CID 163957073

IUPAC[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC[C@H]1[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30F3O9PSi/c1-12-19(34-36(5,6)21(2,3)4)17(11-30-35(27,28)29)33-20(12)31-13-7-8-14-15(22(23,24)25)10-18(26)32-16(14)9-13/h7-10,12,17,19-20H,11H2,1-6H3,(H2,27,28,29)/t12-,17-,19+,20+/m1/s1
InChIKeyZGXXEUGEEJMKEN-GISJFGRKSA-N
MW554.53 g/mol
LogP5.05
Rot. Bonds7

About [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 163957073) has the molecular formula C22H30F3O9PSi and a molecular weight of 554.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID163957073
Molecular FormulaC22H30F3O9PSi
Molecular Weight554.53 g/mol
Exact Mass554.13
IUPAC Name[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC[C@H]1[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30F3O9PSi/c1-12-19(34-36(5,6)21(2,3)4)17(11-30-35(27,28)29)33-20(12)31-13-7-8-14-15(22(23,24)25)10-18(26)32-16(14)9-13/h7-10,12,17,19-20H,11H2,1-6H3,(H2,27,28,29)/t12-,17-,19+,20+/m1/s1
InChIKeyZGXXEUGEEJMKEN-GISJFGRKSA-N
XLogP5.05
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
CID 163700236
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
CID 163608363
N-(2-methylbutan-2-yl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 36555062
9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 163853409
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
CID 131873728
CID 131873728
3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
CID 171320654
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-N-propan-2-ylacetamide
CID 29405533
N,N-bis(2-methylpropyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 55321270
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
N-(2,6-dimethylphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405387

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate (CID 163957073) is [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate is C[C@H]1[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ZGXXEUGEEJMKEN-GISJFGRKSA-N. The full InChI is InChI=1S/C22H30F3O9PSi/c1-12-19(34-36(5,6)21(2,3)4)17(11-30-35(27,28)29)33-20(12)31-13-7-8-14-15(22(23,24)25)10-18(26)32-16(14)9-13/h7-10,12,17,19-20H,11H2,1-6H3,(H2,27,28,29)/t12-,17-,19+,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 554.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163957073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).