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

C13H18O6 — CID 21128476

IUPAC(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol
SMILESCc1cccc(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)c1
InChIInChI=1S/C13H18O6/c1-7-3-2-4-8(5-7)18-12-11(16)10(15)9(6-14)19-13(12)17/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyVHJPADZGHDECEX-LBELIVKGSA-N
MW270.28 g/mol
LogP-0.83
Rot. Bonds3

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

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol (PubChem CID 21128476) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol
PubChem CID21128476
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol
SMILESCc1cccc(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)c1
InChIInChI=1S/C13H18O6/c1-7-3-2-4-8(5-7)18-12-11(16)10(15)9(6-14)19-13(12)17/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyVHJPADZGHDECEX-LBELIVKGSA-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

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-(4-phenylphenoxy)oxane-2,4,5-triol
CID 71077860
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxynaphthalen-2-yl)oxyoxane-2,4,5-triol
CID 67748326
(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87681257
6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid
CID 67748332
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-hydroxyphenoxy)oxane-2,4,5-triol
CID 67748323
(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67177615
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;toluene
CID 174810204
ethane;(2R,3R,4R,6S)-2-(hydroxymethyl)-6-(6-methylnaphthalen-2-yl)oxyoxane-3,4-diol
CID 142969500
(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
CID 87814878
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol (CID 21128476) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol is Cc1cccc(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol?
The InChIKey is VHJPADZGHDECEX-LBELIVKGSA-N. The full InChI is InChI=1S/C13H18O6/c1-7-3-2-4-8(5-7)18-12-11(16)10(15)9(6-14)19-13(12)17/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol?
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-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 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol is sourced from PubChem (CID 21128476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).