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

C20H21F3O5S — CID 10252103

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H21F3O5S/c21-20(22,23)13-7-5-11(6-8-13)9-12-3-1-2-4-14(12)28-19-18(27)17(26)16(25)15(10-24)29-19/h1-8,15-19,24-27H,9-10H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyJFCYLUQHAAAZKD-UJWQCDCRSA-N
MW430.44 g/mol
LogP2.19
Rot. Bonds5

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol (PubChem CID 10252103) has the molecular formula C20H21F3O5S and a molecular weight of 430.44 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol
PubChem CID10252103
Molecular FormulaC20H21F3O5S
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H21F3O5S/c21-20(22,23)13-7-5-11(6-8-13)9-12-3-1-2-4-14(12)28-19-18(27)17(26)16(25)15(10-24)29-19/h1-8,15-19,24-27H,9-10H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyJFCYLUQHAAAZKD-UJWQCDCRSA-N
XLogP2.19
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol (CID 10252103) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol is OC[C@H]1S[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol?
The InChIKey is JFCYLUQHAAAZKD-UJWQCDCRSA-N. The full InChI is InChI=1S/C20H21F3O5S/c21-20(22,23)13-7-5-11(6-8-13)9-12-3-1-2-4-14(12)28-19-18(27)17(26)16(25)15(10-24)29-19/h1-8,15-19,24-27H,9-10H2/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol has a molecular weight of 430.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thiane-3,4,5-triol is sourced from PubChem (CID 10252103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).