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

C21H26O6 — CID 140976423

IUPAC(2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(C)cc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1
InChIInChI=1S/C21H26O6/c1-12-6-13(2)8-16(7-12)15-5-3-4-14(9-15)11-26-21-20(25)19(24)18(23)17(10-22)27-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyOXWUHJKCUGIJCT-MJCUULBUSA-N
MW374.43 g/mol
LogP1.29
Rot. Bonds5

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

(2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 140976423) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID140976423
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(C)cc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1
InChIInChI=1S/C21H26O6/c1-12-6-13(2)8-16(7-12)15-5-3-4-14(9-15)11-26-21-20(25)19(24)18(23)17(10-22)27-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyOXWUHJKCUGIJCT-MJCUULBUSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
2-[4-[3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]phenoxy]acetic acid
CID 71717831
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(pyridin-3-ylmethoxy)oxane-3,4,5-triol
CID 101108069
2-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzoic acid
CID 66850653
2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 56638228
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 11539901
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(4-tert-butylphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11627270

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 140976423) is (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(C)cc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OXWUHJKCUGIJCT-MJCUULBUSA-N. The full InChI is InChI=1S/C21H26O6/c1-12-6-13(2)8-16(7-12)15-5-3-4-14(9-15)11-26-21-20(25)19(24)18(23)17(10-22)27-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 374.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 140976423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).