4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

C28H24O8 — CID 11102981

IUPAC4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=C/c2cc(C(Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1
InChIInChI=1S/C28H24O8/c29-18-3-4-23(27(35)13-18)24(9-16-7-21(32)12-22(33)8-16)25-10-17(26(34)14-28(25)36)2-1-15-5-19(30)11-20(31)6-15/h1-8,10-14,24,29-36H,9H2/b2-1+
InChIKeyJABUEXRBDJUPEK-OWOJBTEDSA-N
MW488.49 g/mol
LogP4.88
Rot. Bonds6

About 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol (PubChem CID 11102981) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
PubChem CID11102981
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Name4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=C/c2cc(C(Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1
InChIInChI=1S/C28H24O8/c29-18-3-4-23(27(35)13-18)24(9-16-7-21(32)12-22(33)8-16)25-10-17(26(34)14-28(25)36)2-1-15-5-19(30)11-20(31)6-15/h1-8,10-14,24,29-36H,9H2/b2-1+
InChIKeyJABUEXRBDJUPEK-OWOJBTEDSA-N
XLogP4.88
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 54.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol (CID 11102981) is 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol is Oc1cc(O)cc(/C=C/c2cc(C(Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1.
What is the InChIKey of 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol?
The InChIKey is JABUEXRBDJUPEK-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H24O8/c29-18-3-4-23(27(35)13-18)24(9-16-7-21(32)12-22(33)8-16)25-10-17(26(34)14-28(25)36)2-1-15-5-19(30)11-20(31)6-15/h1-8,10-14,24,29-36H,9H2/b2-1+.
What are the key properties of 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol?
4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol has a molecular weight of 488.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 11102981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).