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

C15H22O7 — CID 163083942

IUPAC(2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(CCO)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C15H22O7/c1-8-4-9(2-3-16)6-10(5-8)21-15-14(20)13(19)12(18)11(7-17)22-15/h4-6,11-20H,2-3,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyMMGAVCFAFFQDCQ-UXXRCYHCSA-N
MW314.33 g/mol
LogP-1.29
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163083942) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163083942
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(CCO)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C15H22O7/c1-8-4-9(2-3-16)6-10(5-8)21-15-14(20)13(19)12(18)11(7-17)22-15/h4-6,11-20H,2-3,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyMMGAVCFAFFQDCQ-UXXRCYHCSA-N
XLogP-1.29
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
CID 175319067
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol
CID 23403378
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
2-[3-hydroxy-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85446955
(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871467

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163083942) is (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(CCO)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MMGAVCFAFFQDCQ-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H22O7/c1-8-4-9(2-3-16)6-10(5-8)21-15-14(20)13(19)12(18)11(7-17)22-15/h4-6,11-20H,2-3,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 314.33 g/mol, XLogP of -1.29, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163083942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).