(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H22O9 — CID 125181819

IUPAC(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc(O)ccc2/C=C/c2cc(O)cc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-8-12(22)4-3-11(15)2-1-10-5-13(23)7-14(24)6-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19+,20-/m1/s1
InChIKeyUPUMEBJDZQEUFC-BZAWETPFSA-N
MW406.39 g/mol
LogP0.15
Rot. Bonds5

About (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 125181819) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID125181819
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc(O)ccc2/C=C/c2cc(O)cc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-8-12(22)4-3-11(15)2-1-10-5-13(23)7-14(24)6-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19+,20-/m1/s1
InChIKeyUPUMEBJDZQEUFC-BZAWETPFSA-N
XLogP0.15
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 50.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162991614
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75536012
(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(Z)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46240058
(2R,3S,4R,5R,6S)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129449685
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45033634
(2R,3R,4S,5S,6R)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858482
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
(2S,4S,5S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163187438
(2R,3R,4R,5S,6S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51418060
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-[2-(4-hydroxyphenyl)ethenyl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 69179926

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 125181819) is (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cc(O)ccc2/C=C/c2cc(O)cc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UPUMEBJDZQEUFC-BZAWETPFSA-N. The full InChI is InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-8-12(22)4-3-11(15)2-1-10-5-13(23)7-14(24)6-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 406.39 g/mol, XLogP of 0.15, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 125181819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).