(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H29NO5S — CID 90672917

IUPAC(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)CCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H29NO5S/c1-15(2)7-5-3-4-6-8-21-14-13(19)12(18)11(17)10(9-16)20-14/h10-14,16-19H,3-9H2,1-2H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyOGXAHFIYHKSGMR-PEBLQZBPSA-N
MW323.46 g/mol
LogP-0.36
Rot. Bonds9

About (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90672917) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90672917
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Name(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)CCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H29NO5S/c1-15(2)7-5-3-4-6-8-21-14-13(19)12(18)11(17)10(9-16)20-14/h10-14,16-19H,3-9H2,1-2H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyOGXAHFIYHKSGMR-PEBLQZBPSA-N
XLogP-0.36
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol
CID 101204867
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
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,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
CID 177410363
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90672917) is (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN(C)CCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OGXAHFIYHKSGMR-PEBLQZBPSA-N. The full InChI is InChI=1S/C14H29NO5S/c1-15(2)7-5-3-4-6-8-21-14-13(19)12(18)11(17)10(9-16)20-14/h10-14,16-19H,3-9H2,1-2H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 323.46 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90672917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).