(3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

C20H23FO5S — CID 142860345

IUPAC(3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCc1ccc(OC2SC(CO)[C@@H](O)C(O)[C@H]2O)c(Cc2ccccc2F)c1
InChIInChI=1S/C20H23FO5S/c1-11-6-7-15(13(8-11)9-12-4-2-3-5-14(12)21)26-20-19(25)18(24)17(23)16(10-22)27-20/h2-8,16-20,22-25H,9-10H2,1H3/t16?,17-,18?,19-,20?/m1/s1
InChIKeyGDFFMNRVTLZENJ-YTWMAQCJSA-N
MW394.46 g/mol
LogP1.62
Rot. Bonds5

About (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

(3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 142860345) has the molecular formula C20H23FO5S and a molecular weight of 394.46 g/mol. Its IUPAC name is (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID142860345
Molecular FormulaC20H23FO5S
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name(3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCc1ccc(OC2SC(CO)[C@@H](O)C(O)[C@H]2O)c(Cc2ccccc2F)c1
InChIInChI=1S/C20H23FO5S/c1-11-6-7-15(13(8-11)9-12-4-2-3-5-14(12)21)26-20-19(25)18(24)17(23)16(10-22)27-20/h2-8,16-20,22-25H,9-10H2,1H3/t16?,17-,18?,19-,20?/m1/s1
InChIKeyGDFFMNRVTLZENJ-YTWMAQCJSA-N
XLogP1.62
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 142860345) is (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is Cc1ccc(OC2SC(CO)[C@@H](O)C(O)[C@H]2O)c(Cc2ccccc2F)c1.
What is the InChIKey of (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is GDFFMNRVTLZENJ-YTWMAQCJSA-N. The full InChI is InChI=1S/C20H23FO5S/c1-11-6-7-15(13(8-11)9-12-4-2-3-5-14(12)21)26-20-19(25)18(24)17(23)16(10-22)27-20/h2-8,16-20,22-25H,9-10H2,1H3/t16?,17-,18?,19-,20?/m1/s1.
What are the key properties of (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 394.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 142860345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).