7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one

C22H29F3O6Si — CID 163700236

IUPAC7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
SMILESCC1[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H29F3O6Si/c1-12-19(31-32(5,6)21(2,3)4)17(11-26)30-20(12)28-13-7-8-14-15(22(23,24)25)10-18(27)29-16(14)9-13/h7-10,12,17,19-20,26H,11H2,1-6H3/t12?,17-,19+,20+/m1/s1
InChIKeyRQGOXPGWHQZFQJ-VDUIHLFFSA-N
MW474.55 g/mol
LogP4.93
Rot. Bonds5

About 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one

7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one (PubChem CID 163700236) has the molecular formula C22H29F3O6Si and a molecular weight of 474.55 g/mol. Its IUPAC name is 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
PubChem CID163700236
Molecular FormulaC22H29F3O6Si
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC Name7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
SMILESCC1[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H29F3O6Si/c1-12-19(31-32(5,6)21(2,3)4)17(11-26)30-20(12)28-13-7-8-14-15(22(23,24)25)10-18(27)29-16(14)9-13/h7-10,12,17,19-20,26H,11H2,1-6H3/t12?,17-,19+,20+/m1/s1
InChIKeyRQGOXPGWHQZFQJ-VDUIHLFFSA-N
XLogP4.93
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
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
7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602
7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 71307163
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 7576928
7-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 131700671
4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid
CID 57123729
N-(2-methylbutan-2-yl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 36555062

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one (CID 163700236) is 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one is CC1[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?
The InChIKey is RQGOXPGWHQZFQJ-VDUIHLFFSA-N. The full InChI is InChI=1S/C22H29F3O6Si/c1-12-19(31-32(5,6)21(2,3)4)17(11-26)30-20(12)28-13-7-8-14-15(22(23,24)25)10-18(27)29-16(14)9-13/h7-10,12,17,19-20,26H,11H2,1-6H3/t12?,17-,19+,20+/m1/s1.
What are the key properties of 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one?
7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one has a molecular weight of 474.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 163700236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).