(2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol

C19H20O6 — CID 142608640

IUPAC(2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(O[C@@H]3OC[C@@H](O)CC3O)cc2)c1
InChIInChI=1S/C19H20O6/c20-14-7-13(8-15(21)9-14)2-1-12-3-5-17(6-4-12)25-19-18(23)10-16(22)11-24-19/h1-9,16,18-23H,10-11H2/b2-1+/t16-,18?,19-/m0/s1
InChIKeyDXJDTFKRLCRYJV-MUHZZFAOSA-N
MW344.36 g/mol
LogP2.12
Rot. Bonds4

About (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol

(2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol (PubChem CID 142608640) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol
PubChem CID142608640
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(O[C@@H]3OC[C@@H](O)CC3O)cc2)c1
InChIInChI=1S/C19H20O6/c20-14-7-13(8-15(21)9-14)2-1-12-3-5-17(6-4-12)25-19-18(23)10-16(22)11-24-19/h1-9,16,18-23H,10-11H2/b2-1+/t16-,18?,19-/m0/s1
InChIKeyDXJDTFKRLCRYJV-MUHZZFAOSA-N
XLogP2.12
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate
CID 46855201
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162967372
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
(2R,3R,5S)-2-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxyoxane-3,5-diol
CID 177164369
5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162928971
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23271974
(2R,3R,4S,5S,6R)-2-[4-[2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162878012
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol?
The IUPAC name of (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol (CID 142608640) is (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol.
What is the SMILES notation for (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol?
The canonical SMILES for (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol is Oc1cc(O)cc(/C=C/c2ccc(O[C@@H]3OC[C@@H](O)CC3O)cc2)c1.
What is the InChIKey of (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol?
The InChIKey is DXJDTFKRLCRYJV-MUHZZFAOSA-N. The full InChI is InChI=1S/C19H20O6/c20-14-7-13(8-15(21)9-14)2-1-12-3-5-17(6-4-12)25-19-18(23)10-16(22)11-24-19/h1-9,16,18-23H,10-11H2/b2-1+/t16-,18?,19-/m0/s1.
What are the key properties of (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol?
(2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol has a molecular weight of 344.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]oxane-3,5-diol is sourced from PubChem (CID 142608640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).