(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol

C20H39FO4S — CID 177410363

IUPAC(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
SMILESCCCCCCCCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F
InChIInChI=1S/C20H39FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-17(21)19(24)18(23)16(15-22)25-20/h16-20,22-24H,2-15H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyRLIFWMSCGHEEPW-LASHMREHSA-N
MW394.59 g/mol
LogP4.20
Rot. Bonds15

About (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol

(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol (PubChem CID 177410363) has the molecular formula C20H39FO4S and a molecular weight of 394.59 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
PubChem CID177410363
Molecular FormulaC20H39FO4S
Molecular Weight394.59 g/mol
Exact Mass394.26
IUPAC Name(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
SMILESCCCCCCCCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F
InChIInChI=1S/C20H39FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-17(21)19(24)18(23)16(15-22)25-20/h16-20,22-24H,2-15H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyRLIFWMSCGHEEPW-LASHMREHSA-N
XLogP4.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 54.20
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
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
(3R,4S,5R,6R)-2-(2-deuteriooctylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91123758
N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol (CID 177410363) is (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol is CCCCCCCCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F.
What is the InChIKey of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol?
The InChIKey is RLIFWMSCGHEEPW-LASHMREHSA-N. The full InChI is InChI=1S/C20H39FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-17(21)19(24)18(23)16(15-22)25-20/h16-20,22-24H,2-15H2,1H3/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol?
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol has a molecular weight of 394.59 g/mol, XLogP of 4.20, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol is sourced from PubChem (CID 177410363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).