(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H20F2O6 — CID 126503424

IUPAC(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c(F)cc(F)cc2/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20F2O6/c21-13-8-12(7-6-11-4-2-1-3-5-11)19(14(22)9-13)28-20-18(26)17(25)16(24)15(10-23)27-20/h1-9,15-18,20,23-26H,10H2/b7-6+/t15-,16-,17+,18-,20+/m1/s1
InChIKeySGZHADUUOHDYIO-RFZNYMOXSA-N
MW394.37 g/mol
LogP1.31
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126503424) has the molecular formula C20H20F2O6 and a molecular weight of 394.37 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID126503424
Molecular FormulaC20H20F2O6
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Name(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c(F)cc(F)cc2/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20F2O6/c21-13-8-12(7-6-11-4-2-1-3-5-11)19(14(22)9-13)28-20-18(26)17(25)16(24)15(10-23)27-20/h1-9,15-18,20,23-26H,10H2/b7-6+/t15-,16-,17+,18-,20+/m1/s1
InChIKeySGZHADUUOHDYIO-RFZNYMOXSA-N
XLogP1.31
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.31
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

(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
(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503465
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol
CID 69248049
2-hydroxy-6-(2-phenylethenyl)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163090868
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162967670
(2R,3S,4S,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162967668
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate
CID 162811295
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
CID 154497375
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(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,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126503424) is (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2c(F)cc(F)cc2/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SGZHADUUOHDYIO-RFZNYMOXSA-N. The full InChI is InChI=1S/C20H20F2O6/c21-13-8-12(7-6-11-4-2-1-3-5-11)19(14(22)9-13)28-20-18(26)17(25)16(24)15(10-23)27-20/h1-9,15-18,20,23-26H,10H2/b7-6+/t15-,16-,17+,18-,20+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 394.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).