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

C13H18O7 — CID 90127111

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
SMILESCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIInChI=1S/C13H18O7/c1-6-2-3-8(7(15)4-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyQBEIUNSZTNHFLM-UJPOAAIJSA-N
MW286.28 g/mol
LogP-1.12
Rot. Bonds3

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol (PubChem CID 90127111) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
PubChem CID90127111
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
SMILESCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIInChI=1S/C13H18O7/c1-6-2-3-8(7(15)4-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyQBEIUNSZTNHFLM-UJPOAAIJSA-N
XLogP-1.12
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(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,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10156256
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 162907437
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol (CID 90127111) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-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)c(O)c1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol?
The InChIKey is QBEIUNSZTNHFLM-UJPOAAIJSA-N. The full InChI is InChI=1S/C13H18O7/c1-6-2-3-8(7(15)4-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol has a molecular weight of 286.28 g/mol, XLogP of -1.12, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 90127111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).