[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate

C21H21F3O8 — CID 169440843

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCc1c(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3O8/c1-10-13(11-5-7-12(8-6-11)32-21(22,23)24)3-2-4-14(10)19(29)31-20-18(28)17(27)16(26)15(9-25)30-20/h2-8,15-18,20,25-28H,9H2,1H3/t15-,16-,17+,18-,20+/m1/s1
InChIKeyXZIUOTNUAICBMS-NUABRCLCSA-N
MW458.39 g/mol
LogP1.52
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 169440843) has the molecular formula C21H21F3O8 and a molecular weight of 458.39 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID169440843
Molecular FormulaC21H21F3O8
Molecular Weight458.39 g/mol
Exact Mass458.12
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCc1c(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3O8/c1-10-13(11-5-7-12(8-6-11)32-21(22,23)24)3-2-4-14(10)19(29)31-20-18(28)17(27)16(26)15(9-25)30-20/h2-8,15-18,20,25-28H,9H2,1H3/t15-,16-,17+,18-,20+/m1/s1
InChIKeyXZIUOTNUAICBMS-NUABRCLCSA-N
XLogP1.52
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101041528
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate (CID 169440843) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate is Cc1c(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is XZIUOTNUAICBMS-NUABRCLCSA-N. The full InChI is InChI=1S/C21H21F3O8/c1-10-13(11-5-7-12(8-6-11)32-21(22,23)24)3-2-4-14(10)19(29)31-20-18(28)17(27)16(26)15(9-25)30-20/h2-8,15-18,20,25-28H,9H2,1H3/t15-,16-,17+,18-,20+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 458.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 169440843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).