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

C24H48O8S — CID 56610735

IUPAC(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-33(29,30)18-16-31-24-23(28)22(27)21(26)20(19-25)32-24/h20-28H,2-19H2,1H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyYSUONIKPHSJYBX-GNADVCDUSA-N
MW496.71 g/mol
LogP2.70
Rot. Bonds20

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

(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56610735) has the molecular formula C24H48O8S and a molecular weight of 496.71 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56610735
Molecular FormulaC24H48O8S
Molecular Weight496.71 g/mol
Exact Mass496.31
IUPAC Name(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-33(29,30)18-16-31-24-23(28)22(27)21(26)20(19-25)32-24/h20-28H,2-19H2,1H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyYSUONIKPHSJYBX-GNADVCDUSA-N
XLogP2.70
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56610735) is (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCS(=O)(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YSUONIKPHSJYBX-GNADVCDUSA-N. The full InChI is InChI=1S/C24H48O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-33(29,30)18-16-31-24-23(28)22(27)21(26)20(19-25)32-24/h20-28H,2-19H2,1H3/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 496.71 g/mol, XLogP of 2.70, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56610735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).