(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H26O6 — CID 10156256

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIInChI=1S/C21H26O6/c1-12-7-8-14(13(2)9-12)10-15-5-3-4-6-16(15)26-21-20(25)19(24)18(23)17(11-22)27-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyQVZIOSNKOJPYAQ-YMQHIKHWSA-N
MW374.43 g/mol
LogP1.07
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10156256) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10156256
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIInChI=1S/C21H26O6/c1-12-7-8-14(13(2)9-12)10-15-5-3-4-6-16(15)26-21-20(25)19(24)18(23)17(11-22)27-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyQVZIOSNKOJPYAQ-YMQHIKHWSA-N
XLogP1.07
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(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,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(2R,3S,4S,5R,6S)-2-(methoxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 58191924
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10156256) is (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QVZIOSNKOJPYAQ-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H26O6/c1-12-7-8-14(13(2)9-12)10-15-5-3-4-6-16(15)26-21-20(25)19(24)18(23)17(11-22)27-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 374.43 g/mol, XLogP of 1.07, 5 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)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10156256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).