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

C13H26O4S — CID 91696361

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
SMILESCCCCCCCCS[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H26O4S/c1-2-3-4-5-6-7-8-18-13-12(16)11(15)10(9-14)17-13/h10-16H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyOBXRAKZZZGBJQA-MROQNXINSA-N
MW278.41 g/mol
LogP1.52
Rot. Bonds9

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

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol (PubChem CID 91696361) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
PubChem CID91696361
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
SMILESCCCCCCCCS[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H26O4S/c1-2-3-4-5-6-7-8-18-13-12(16)11(15)10(9-14)17-13/h10-16H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyOBXRAKZZZGBJQA-MROQNXINSA-N
XLogP1.52
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 51.52
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

(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
(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
(3R,4S,5R,6R)-2-(2-deuteriooctylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91123758
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(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
N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol (CID 91696361) is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol is CCCCCCCCS[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol?
The InChIKey is OBXRAKZZZGBJQA-MROQNXINSA-N. The full InChI is InChI=1S/C13H26O4S/c1-2-3-4-5-6-7-8-18-13-12(16)11(15)10(9-14)17-13/h10-16H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol has a molecular weight of 278.41 g/mol, XLogP of 1.52, 9 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-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol is sourced from PubChem (CID 91696361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).