(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H22O8 — CID 118918094

IUPAC(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(OC(=C(O)c2ccccc2O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H22O8/c21-10-14-16(24)17(25)18(26)20(27-14)28-19(11-6-2-1-3-7-11)15(23)12-8-4-5-9-13(12)22/h1-9,14,16-18,20-26H,10H2/t14-,16-,17+,18-,20?/m1/s1
InChIKeyONPYNNJUSSORJA-ISFMHXGNSA-N
MW390.39 g/mol
LogP0.59
Rot. Bonds5

About (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118918094) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID118918094
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(OC(=C(O)c2ccccc2O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H22O8/c21-10-14-16(24)17(25)18(26)20(27-14)28-19(11-6-2-1-3-7-11)15(23)12-8-4-5-9-13(12)22/h1-9,14,16-18,20-26H,10H2/t14-,16-,17+,18-,20?/m1/s1
InChIKeyONPYNNJUSSORJA-ISFMHXGNSA-N
XLogP0.59
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate
CID 155658949
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
(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
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
CID 177418519
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118918094) is (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(OC(=C(O)c2ccccc2O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ONPYNNJUSSORJA-ISFMHXGNSA-N. The full InChI is InChI=1S/C20H22O8/c21-10-14-16(24)17(25)18(26)20(27-14)28-19(11-6-2-1-3-7-11)15(23)12-8-4-5-9-13(12)22/h1-9,14,16-18,20-26H,10H2/t14-,16-,17+,18-,20?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.39 g/mol, XLogP of 0.59, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118918094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).