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

C17H34O6S — CID 42632361

IUPAC(2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-24(21,22)17-16(20)15(19)14(13-18)23-17/h14-20H,2-13H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyTXPGJYIRINGAQB-NCOADZHNSA-N
MW366.52 g/mol
LogP1.76
Rot. Bonds13

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

(2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 42632361) has the molecular formula C17H34O6S and a molecular weight of 366.52 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID42632361
Molecular FormulaC17H34O6S
Molecular Weight366.52 g/mol
Exact Mass366.21
IUPAC Name(2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-24(21,22)17-16(20)15(19)14(13-18)23-17/h14-20H,2-13H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyTXPGJYIRINGAQB-NCOADZHNSA-N
XLogP1.76
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 51.76
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,5S,6R)-2-hexylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46894459
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
CID 101464980
(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56610735
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methylsulfonyloxane-3,4,5-triol
CID 70361694
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 42632361) is (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is TXPGJYIRINGAQB-NCOADZHNSA-N. The full InChI is InChI=1S/C17H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-24(21,22)17-16(20)15(19)14(13-18)23-17/h14-20H,2-13H2,1H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 366.52 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 42632361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).