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

C17H26O6S — CID 68537800

IUPAC(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCCCCSCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H26O6S/c18-10-13-14(19)15(20)16(21)17(23-13)22-8-4-5-9-24-11-12-6-2-1-3-7-12/h1-3,6-7,13-21H,4-5,8-11H2/t13-,14-,15+,16-,17+/m1/s1
InChIKeySSWKPSOMFLPMIT-UUAJXVIYSA-N
MW358.46 g/mol
LogP0.52
Rot. Bonds9

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

(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 68537800) has the molecular formula C17H26O6S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID68537800
Molecular FormulaC17H26O6S
Molecular Weight358.46 g/mol
Exact Mass358.15
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCCCCSCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H26O6S/c18-10-13-14(19)15(20)16(21)17(23-13)22-8-4-5-9-24-11-12-6-2-1-3-7-12/h1-3,6-7,13-21H,4-5,8-11H2/t13-,14-,15+,16-,17+/m1/s1
InChIKeySSWKPSOMFLPMIT-UUAJXVIYSA-N
XLogP0.52
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.52
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

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite
CID 146479560
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101100425
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148709502
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid
CID 59445347
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 68537800) is (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](OCCCCSCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SSWKPSOMFLPMIT-UUAJXVIYSA-N. The full InChI is InChI=1S/C17H26O6S/c18-10-13-14(19)15(20)16(21)17(23-13)22-8-4-5-9-24-11-12-6-2-1-3-7-12/h1-3,6-7,13-21H,4-5,8-11H2/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 358.46 g/mol, XLogP of 0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 68537800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).