(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol

C20H21F3O5 — CID 161009433

IUPAC(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol
SMILESCC1[C@H](Oc2ccccc2-c2cccc(C(F)(F)F)c2)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21F3O5/c1-11-17(25)18(26)16(10-24)28-19(11)27-15-8-3-2-7-14(15)12-5-4-6-13(9-12)20(21,22)23/h2-9,11,16-19,24-26H,10H2,1H3/t11?,16?,17-,18+,19-/m1/s1
InChIKeyTWYBMVGJXUDSSS-TWFYHJSMSA-N
MW398.38 g/mol
LogP2.83
Rot. Bonds4

About (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol

(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol (PubChem CID 161009433) has the molecular formula C20H21F3O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol
PubChem CID161009433
Molecular FormulaC20H21F3O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Name(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol
SMILESCC1[C@H](Oc2ccccc2-c2cccc(C(F)(F)F)c2)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21F3O5/c1-11-17(25)18(26)16(10-24)28-19(11)27-15-8-3-2-7-14(15)12-5-4-6-13(9-12)20(21,22)23/h2-9,11,16-19,24-26H,10H2,1H3/t11?,16?,17-,18+,19-/m1/s1
InChIKeyTWYBMVGJXUDSSS-TWFYHJSMSA-N
XLogP2.83
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-6-(2-phenylphenoxy)oxane-3,4-diol
CID 170240327
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 46838629
2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 56681453
(2R,3S,4S,5S,6R)-2-[2-[3-(2-hydroxyethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54271958
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide
CID 149283677
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide
CID 155521686
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
CID 142590361
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-[3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 19389574
2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide
CID 142590198

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol?
The IUPAC name of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol (CID 161009433) is (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol?
The canonical SMILES for (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol is CC1[C@H](Oc2ccccc2-c2cccc(C(F)(F)F)c2)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol?
The InChIKey is TWYBMVGJXUDSSS-TWFYHJSMSA-N. The full InChI is InChI=1S/C20H21F3O5/c1-11-17(25)18(26)16(10-24)28-19(11)27-15-8-3-2-7-14(15)12-5-4-6-13(9-12)20(21,22)23/h2-9,11,16-19,24-26H,10H2,1H3/t11?,16?,17-,18+,19-/m1/s1.
What are the key properties of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol?
(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol has a molecular weight of 398.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-[2-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4-diol is sourced from PubChem (CID 161009433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).