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

C13H18O8 — CID 22266908

IUPAC2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(O)c(O)c(OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C13H18O8/c1-5-2-6(15)9(16)7(3-5)20-13-12(19)11(18)10(17)8(4-14)21-13/h2-3,8,10-19H,4H2,1H3
InChIKeyULATUDPYMMBTHL-UHFFFAOYSA-N
MW302.28 g/mol
LogP-1.42
Rot. Bonds3

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

2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22266908) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID22266908
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(O)c(O)c(OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C13H18O8/c1-5-2-6(15)9(16)7(3-5)20-13-12(19)11(18)10(17)8(4-14)21-13/h2-3,8,10-19H,4H2,1H3
InChIKeyULATUDPYMMBTHL-UHFFFAOYSA-N
XLogP-1.42
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2-[2-hydroxy-3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163154648
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707
1,3-dihydroxy-6-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 13084800
2-[2,6-dihydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162989860
2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 162907437
(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
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22266908) is 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(O)c(O)c(OC2OC(CO)C(O)C(O)C2O)c1.
What is the InChIKey of 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ULATUDPYMMBTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8/c1-5-2-6(15)9(16)7(3-5)20-13-12(19)11(18)10(17)8(4-14)21-13/h2-3,8,10-19H,4H2,1H3.
What are the key properties of 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 302.28 g/mol, XLogP of -1.42, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22266908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).