(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol

C17H36O6S — CID 101466075

IUPAC(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COCCCCCCCCCCCS
InChIInChI=1S/C17H36O6S/c18-12-14(19)16(21)17(22)15(20)13-23-10-8-6-4-2-1-3-5-7-9-11-24/h14-22,24H,1-13H2/t14-,15+,16-,17-/m1/s1
InChIKeyMLJPUBMVQUVUHI-YYIAUSFCSA-N
MW368.54 g/mol
LogP0.88
Rot. Bonds17

About (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol (PubChem CID 101466075) has the molecular formula C17H36O6S and a molecular weight of 368.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol
PubChem CID101466075
Molecular FormulaC17H36O6S
Molecular Weight368.54 g/mol
Exact Mass368.22
IUPAC Name(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COCCCCCCCCCCCS
InChIInChI=1S/C17H36O6S/c18-12-14(19)16(21)17(22)15(20)13-23-10-8-6-4-2-1-3-5-7-9-11-24/h14-22,24H,1-13H2/t14-,15+,16-,17-/m1/s1
InChIKeyMLJPUBMVQUVUHI-YYIAUSFCSA-N
XLogP0.88
TPSA110.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
6-(2-hydroxyethoxy)hexane-1,2,3,4,5-pentol
CID 22287921
methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium
CID 11400196
18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid
CID 91112144
3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile
CID 20747913
(2R,3R,4R,5R)-6-methoxyhexane-1,2,3,4,5-pentol
CID 18653298
2-(6-sulfanylhexoxy)ethanol
CID 88540112
disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol
CID 175283783
4-(2,2-difluoroethoxy)butane-1-thiol
CID 82010283
6-[2-(2-methylpropoxy)ethoxy]hexane-1-thiol
CID 106451165
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol (CID 101466075) is (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COCCCCCCCCCCCS.
What is the InChIKey of (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol?
The InChIKey is MLJPUBMVQUVUHI-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H36O6S/c18-12-14(19)16(21)17(22)15(20)13-23-10-8-6-4-2-1-3-5-7-9-11-24/h14-22,24H,1-13H2/t14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol has a molecular weight of 368.54 g/mol, XLogP of 0.88, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 101466075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).