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

C16H32O5S — CID 67114130

IUPAC(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCSC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-22-16-15(20)14(19)13(18)12(11-17)21-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16?/m1/s1
InChIKeyWXUWOACRYZHYQL-IWQYDBTJSA-N
MW336.49 g/mol
LogP1.66
Rot. Bonds11

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

(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67114130) has the molecular formula C16H32O5S and a molecular weight of 336.49 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID67114130
Molecular FormulaC16H32O5S
Molecular Weight336.49 g/mol
Exact Mass336.20
IUPAC Name(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCSC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-22-16-15(20)14(19)13(18)12(11-17)21-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16?/m1/s1
InChIKeyWXUWOACRYZHYQL-IWQYDBTJSA-N
XLogP1.66
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(3R,4S,5R,6R)-2-(2-deuteriooctylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91123758
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(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
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70796435
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662
(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90672917
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol
CID 101204867

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67114130) is (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCSC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WXUWOACRYZHYQL-IWQYDBTJSA-N. The full InChI is InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-22-16-15(20)14(19)13(18)12(11-17)21-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 336.49 g/mol, XLogP of 1.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67114130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).