4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

C20H22O7 — CID 145108253

IUPAC4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESOCC1CC(O)CC(Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)O1
InChIInChI=1S/C20H22O7/c21-11-17-8-16(24)10-19(26-17)27-20-13(7-15(23)9-18(20)25)4-1-12-2-5-14(22)6-3-12/h1-7,9,16-17,19,21-25H,8,10-11H2/b4-1+
InChIKeyUQZJNIWFGNPFJN-DAFODLJHSA-N
MW374.39 g/mol
LogP2.21
Rot. Bonds5

About 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol (PubChem CID 145108253) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
PubChem CID145108253
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESOCC1CC(O)CC(Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)O1
InChIInChI=1S/C20H22O7/c21-11-17-8-16(24)10-19(26-17)27-20-13(7-15(23)9-18(20)25)4-1-12-2-5-14(22)6-3-12/h1-7,9,16-17,19,21-25H,8,10-11H2/b4-1+
InChIKeyUQZJNIWFGNPFJN-DAFODLJHSA-N
XLogP2.21
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol
CID 145233817
(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
acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
CID 145233819
2-amino-2-[4-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 153389306
2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol
CID 134255159
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
2-(hydroxymethyl)-6-sulfanyloxyoxan-4-ol
CID 177228872
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 166663327
2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol
CID 167448191
(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
CID 162737111
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The IUPAC name of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol (CID 145108253) is 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol is OCC1CC(O)CC(Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)O1.
What is the InChIKey of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The InChIKey is UQZJNIWFGNPFJN-DAFODLJHSA-N. The full InChI is InChI=1S/C20H22O7/c21-11-17-8-16(24)10-19(26-17)27-20-13(7-15(23)9-18(20)25)4-1-12-2-5-14(22)6-3-12/h1-7,9,16-17,19,21-25H,8,10-11H2/b4-1+.
What are the key properties of 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol has a molecular weight of 374.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 145108253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).