(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol

C17H26O7 — CID 163023141

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(CC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13+,14+,15-,16+,17+/m0/s1
InChIKeyFGIRFSQAJATKED-YRODCZBQSA-N
MW342.39 g/mol
LogP-0.17
Rot. Bonds7

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 163023141) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
PubChem CID163023141
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(CC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13+,14+,15-,16+,17+/m0/s1
InChIKeyFGIRFSQAJATKED-YRODCZBQSA-N
XLogP-0.17
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102354424
(2R,3R,4R,5S,6S)-2-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598317
(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598314
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10569441
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
(2S,3S,4R,5R,6S)-2-[(1R,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124903539
(2R,3S,4R,5S,6S)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26117972
(2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57332766
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57332765

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol (CID 163023141) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol is COc1ccc(CC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is FGIRFSQAJATKED-YRODCZBQSA-N. The full InChI is InChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13+,14+,15-,16+,17+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 342.39 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163023141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).