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

C14H20O5S2 — CID 73353491

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SSCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20O5S2/c15-8-10-11(16)12(17)13(18)14(19-10)21-20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
InChIKeyYALHRQFQCYFTDR-HTOAHKCRSA-N
MW332.44 g/mol
LogP0.41
Rot. Bonds6

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

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol (PubChem CID 73353491) has the molecular formula C14H20O5S2 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol
PubChem CID73353491
Molecular FormulaC14H20O5S2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SSCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20O5S2/c15-8-10-11(16)12(17)13(18)14(19-10)21-20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
InChIKeyYALHRQFQCYFTDR-HTOAHKCRSA-N
XLogP0.41
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(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,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2S,3R,4S,5R,6R)-2-[4-(3-aminophenyl)butylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67578533
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
CID 162994343
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-phenyl-N-sulfooxypropanimidothioate
CID 172983297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 25182955
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol (CID 73353491) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](SSCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol?
The InChIKey is YALHRQFQCYFTDR-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H20O5S2/c15-8-10-11(16)12(17)13(18)14(19-10)21-20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol has a molecular weight of 332.44 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 73353491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).