4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C21H24O7 — CID 59763111

IUPAC4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCC1CC(Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C21H24O7/c22-11-14-9-18(20(26)21(27)19(14)25)28-17-8-13(7-16(24)10-17)2-1-12-3-5-15(23)6-4-12/h1-8,10,14,18-27H,9,11H2/b2-1+
InChIKeyFDZUNMCDXGWVOL-OWOJBTEDSA-N
MW388.42 g/mol
LogP1.11
Rot. Bonds5

About 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 59763111) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID59763111
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCC1CC(Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C21H24O7/c22-11-14-9-18(20(26)21(27)19(14)25)28-17-8-13(7-16(24)10-17)2-1-12-3-5-15(23)6-4-12/h1-8,10,14,18-27H,9,11H2/b2-1+
InChIKeyFDZUNMCDXGWVOL-OWOJBTEDSA-N
XLogP1.11
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177418091
(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
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 16681715
potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate
CID 23679294
3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde
CID 167088339
(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
1-[2,4-dihydroxy-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 134531852
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-propoxyphenol
CID 57478513
actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate
CID 163199451

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 59763111) is 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OCC1CC(Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)C(O)C(O)C1O.
What is the InChIKey of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is FDZUNMCDXGWVOL-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H24O7/c22-11-14-9-18(20(26)21(27)19(14)25)28-17-8-13(7-16(24)10-17)2-1-12-3-5-15(23)6-4-12/h1-8,10,14,18-27H,9,11H2/b2-1+.
What are the key properties of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 388.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 59763111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).