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

C20H22O9 — CID 162991614

IUPAC2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccc(C=Cc3cc(O)cc(O)c3)c(O)c2)C(O)C(O)C1O
InChIInChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2
InChIKeyQNJXAEVGLMVYJF-UHFFFAOYSA-N
MW406.39 g/mol
LogP0.15
Rot. Bonds5

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

2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162991614) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162991614
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccc(C=Cc3cc(O)cc(O)c3)c(O)c2)C(O)C(O)C1O
InChIInChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2
InChIKeyQNJXAEVGLMVYJF-UHFFFAOYSA-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

(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
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
(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
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125181819
(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
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
(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
(2R,3R,4S,5S,6R)-2-[4-[2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162878012
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23271974
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45033634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162991614) is 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Oc2ccc(C=Cc3cc(O)cc(O)c3)c(O)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QNJXAEVGLMVYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2.
What are the key properties of 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-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 2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162991614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).