(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22F4O6 — CID 146296582

IUPAC(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)cc(C(F)(F)F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H22F4O6/c1-9-4-10(11-5-12(21(23,24)25)7-13(22)6-11)2-3-14(9)16(27)20-19(30)18(29)17(28)15(8-26)31-20/h2-7,15-20,26-30H,8H2,1H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKABWSTXLWRAXMO-QONVVCGCSA-N
MW446.39 g/mol
LogP1.70
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 146296582) has the molecular formula C21H22F4O6 and a molecular weight of 446.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID146296582
Molecular FormulaC21H22F4O6
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cc(F)cc(C(F)(F)F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H22F4O6/c1-9-4-10(11-5-12(21(23,24)25)7-13(22)6-11)2-3-14(9)16(27)20-19(30)18(29)17(28)15(8-26)31-20/h2-7,15-20,26-30H,8H2,1H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKABWSTXLWRAXMO-QONVVCGCSA-N
XLogP1.70
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

CD4528
CID 59263691
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498385
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol
CID 9797582
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9798876
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(4-methylbenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9862956
(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398
(2S,3R,4R,5S,6R)-2-(3-benzylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 10125816
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488087
(5S,6R,7R,8S)-5-(3-(4-ethylbenzyl)-4-methylphenyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 46865788
(3S,3'R,4'S,5'S,6'R)-5-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556380
CID 57556409
CID 57556409
(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126646969

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 146296582) is (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2cc(F)cc(C(F)(F)F)c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KABWSTXLWRAXMO-QONVVCGCSA-N. The full InChI is InChI=1S/C21H22F4O6/c1-9-4-10(11-5-12(21(23,24)25)7-13(22)6-11)2-3-14(9)16(27)20-19(30)18(29)17(28)15(8-26)31-20/h2-7,15-20,26-30H,8H2,1H3/t15-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 446.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(R)-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 146296582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).