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

C13H18O6 — CID 26917484

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
SMILESCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H18O6/c1-7-2-4-8(5-3-7)18-13-12(17)11(16)10(15)9(6-14)19-13/h2-5,9-17H,6H2,1H3/t9-,10-,11-,12+,13+/m1/s1
InChIKeyMVLBSNPILSLTFZ-KVSVUVNWSA-N
MW270.28 g/mol
LogP-0.83
Rot. Bonds3

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol (PubChem CID 26917484) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
PubChem CID26917484
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
SMILESCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H18O6/c1-7-2-4-8(5-3-7)18-13-12(17)11(16)10(15)9(6-14)19-13/h2-5,9-17H,6H2,1H3/t9-,10-,11-,12+,13+/m1/s1
InChIKeyMVLBSNPILSLTFZ-KVSVUVNWSA-N
XLogP-0.83
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol (CID 26917484) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol is Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol?
The InChIKey is MVLBSNPILSLTFZ-KVSVUVNWSA-N. The full InChI is InChI=1S/C13H18O6/c1-7-2-4-8(5-3-7)18-13-12(17)11(16)10(15)9(6-14)19-13/h2-5,9-17H,6H2,1H3/t9-,10-,11-,12+,13+/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol has a molecular weight of 270.28 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 26917484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).