[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid

C14H28O8S — CID 171369513

IUPAC[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1
InChIKeyMGTVINCFAITWEK-RGDJUOJXSA-N
MW356.44 g/mol
LogP0.06
Rot. Bonds10

About [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid (PubChem CID 171369513) has the molecular formula C14H28O8S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
PubChem CID171369513
Molecular FormulaC14H28O8S
Molecular Weight356.44 g/mol
Exact Mass356.15
IUPAC Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1
InChIKeyMGTVINCFAITWEK-RGDJUOJXSA-N
XLogP0.06
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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 [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid (CID 171369513) is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid is CCCCCCCCO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid?
The InChIKey is MGTVINCFAITWEK-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid has a molecular weight of 356.44 g/mol, XLogP of 0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 171369513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).