(2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol

C22H44O6S — CID 5270756

IUPAC(2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H44O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(26,27)18-20-22(25)21(24)19(17-23)28-20/h19-25H,2-18H2,1H3/t19-,20+,21-,22-/m1/s1
InChIKeyMQDBRDFFWLGAJL-CIAFKFPVSA-N
MW436.66 g/mol
LogP3.36
Rot. Bonds18

About (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 5270756) has the molecular formula C22H44O6S and a molecular weight of 436.66 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID5270756
Molecular FormulaC22H44O6S
Molecular Weight436.66 g/mol
Exact Mass436.29
IUPAC Name(2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H44O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(26,27)18-20-22(25)21(24)19(17-23)28-20/h19-25H,2-18H2,1H3/t19-,20+,21-,22-/m1/s1
InChIKeyMQDBRDFFWLGAJL-CIAFKFPVSA-N
XLogP3.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.66
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-tridecoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54586701
(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate
CID 162657234
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(icosylsulfonylmethyl)tetrahydrofuran-3,4-diol
CID 5273343
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)tetrahydrofuran-3,4-diol
CID 5273344
(2R,3S,4S,5S,6R)-2-(hexylsulfonyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46894459
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(octylsulfonyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46894460
Beta-D-Glucopyranosylsulfonylethane
CID 42627167
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(nonylsulfonylmethyl)tetrahydrofuran-3,4-diol
CID 5270753
(2R,3S,4S,5R)-2-(decylsulfonylmethyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 5270754
(2R,3S,4S,5R)-2-(dodecylsulfonylmethyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 5270755
(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 5271288
Galactopyranoside, 1-dodecylthio-1-deoxy-
CID 561565

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 5270756) is (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MQDBRDFFWLGAJL-CIAFKFPVSA-N. The full InChI is InChI=1S/C22H44O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(26,27)18-20-22(25)21(24)19(17-23)28-20/h19-25H,2-18H2,1H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 436.66 g/mol, XLogP of 3.36, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hexadecylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 5270756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).