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

C22H25FO8 — CID 126503465

IUPAC(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(/C=C/c2cccc(F)c2)c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C22H25FO8/c1-28-15-9-13(7-6-12-4-3-5-14(23)8-12)21(16(10-15)29-2)31-22-20(27)19(26)18(25)17(11-24)30-22/h3-10,17-20,22,24-27H,11H2,1-2H3/b7-6+/t17-,18-,19+,20-,22?/m1/s1
InChIKeyPGIDTPSSLCLPNG-GUAZPRTISA-N
MW436.43 g/mol
LogP1.19
Rot. Bonds7

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

(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126503465) has the molecular formula C22H25FO8 and a molecular weight of 436.43 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID126503465
Molecular FormulaC22H25FO8
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(/C=C/c2cccc(F)c2)c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C22H25FO8/c1-28-15-9-13(7-6-12-4-3-5-14(23)8-12)21(16(10-15)29-2)31-22-20(27)19(26)18(25)17(11-24)30-22/h3-10,17-20,22,24-27H,11H2,1-2H3/b7-6+/t17-,18-,19+,20-,22?/m1/s1
InChIKeyPGIDTPSSLCLPNG-GUAZPRTISA-N
XLogP1.19
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[3,5-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]benzonitrile
CID 126503441
(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503424
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol
CID 69248049
(3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-(4-methylphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]naphthalen-1-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(E)-2-(4-methylphenyl)ethenyl]naphthalen-1-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-methylphenyl)ethenyl]naphthalen-2-yl]oxyoxane-3,4,5-triol
CID 158662399
(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
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 132587021
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23271974

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126503465) is (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(/C=C/c2cccc(F)c2)c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PGIDTPSSLCLPNG-GUAZPRTISA-N. The full InChI is InChI=1S/C22H25FO8/c1-28-15-9-13(7-6-12-4-3-5-14(23)8-12)21(16(10-15)29-2)31-22-20(27)19(26)18(25)17(11-24)30-22/h3-10,17-20,22,24-27H,11H2,1-2H3/b7-6+/t17-,18-,19+,20-,22?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 436.43 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126503465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).