(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol

C17H34O4S — CID 70544677

IUPAC(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCS[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-16(20)15(19)14(18)13-21-17/h14-20H,2-13H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyKZIHUQLHQYFQHH-YYIAUSFCSA-N
MW334.52 g/mol
LogP3.08
Rot. Bonds12

About (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol

(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol (PubChem CID 70544677) has the molecular formula C17H34O4S and a molecular weight of 334.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
PubChem CID70544677
Molecular FormulaC17H34O4S
Molecular Weight334.52 g/mol
Exact Mass334.22
IUPAC Name(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCS[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-16(20)15(19)14(18)13-21-17/h14-20H,2-13H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyKZIHUQLHQYFQHH-YYIAUSFCSA-N
XLogP3.08
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
2-decylsulfanyl-5-(1,2-dihydroxyethyl)oxolane-3,4-diol
CID 559119
(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol
CID 175685963
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate
CID 13325466
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
CID 177410363
6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 129151889
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol (CID 70544677) is (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol is CCCCCCCCCCCCS[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol?
The InChIKey is KZIHUQLHQYFQHH-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-16(20)15(19)14(18)13-21-17/h14-20H,2-13H2,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol?
(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol has a molecular weight of 334.52 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 70544677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).