(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol

C14H20O6S — CID 51351571

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol
SMILESO=S(CCc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20O6S/c15-8-10-11(16)12(17)13(18)14(20-10)21(19)7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13+,14-,21?/m1/s1
InChIKeyMXSSIIJFICBNQB-QUXRGVBESA-N
MW316.37 g/mol
LogP-1.22
Rot. Bonds5

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol (PubChem CID 51351571) has the molecular formula C14H20O6S and a molecular weight of 316.37 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol
PubChem CID51351571
Molecular FormulaC14H20O6S
Molecular Weight316.37 g/mol
Exact Mass316.10
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol
SMILESO=S(CCc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20O6S/c15-8-10-11(16)12(17)13(18)14(20-10)21(19)7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13+,14-,21?/m1/s1
InChIKeyMXSSIIJFICBNQB-QUXRGVBESA-N
XLogP-1.22
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol (CID 51351571) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol is O=S(CCc1ccccc1)[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-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol?
The InChIKey is MXSSIIJFICBNQB-QUXRGVBESA-N. The full InChI is InChI=1S/C14H20O6S/c15-8-10-11(16)12(17)13(18)14(20-10)21(19)7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13+,14-,21?/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol has a molecular weight of 316.37 g/mol, XLogP of -1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfinyl)oxane-3,4,5-triol is sourced from PubChem (CID 51351571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).