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

C12H16O8 — CID 10755761

IUPAC(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-3-5(14)1-2-6(7)15/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyFQEFZLBAEOTIFX-RMPHRYRLSA-N
MW288.25 g/mol
LogP-1.72
Rot. Bonds3

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

(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10755761) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10755761
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-3-5(14)1-2-6(7)15/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyFQEFZLBAEOTIFX-RMPHRYRLSA-N
XLogP-1.72
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.25
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125181819
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 11078329
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10755761) is (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FQEFZLBAEOTIFX-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-3-5(14)1-2-6(7)15/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 288.25 g/mol, XLogP of -1.72, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10755761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).