3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol

C35H34O6 — CID 24861536

IUPAC3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
SMILESC=CCc1ccc(O)c(-c2cc(C(O)C(O)COc3ccc(CC=C)cc3-c3cc(C=C)ccc3O)ccc2O)c1
InChIInChI=1S/C35H34O6/c1-4-7-23-10-14-30(36)26(18-23)28-20-25(12-15-32(28)38)35(40)33(39)21-41-34-16-11-24(8-5-2)19-29(34)27-17-22(6-3)9-13-31(27)37/h4-6,9-20,33,35-40H,1-3,7-8,21H2
InChIKeyHBPATSWFVZSTDA-UHFFFAOYSA-N
MW550.65 g/mol
LogP6.71
Rot. Bonds12

About 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol

3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol (PubChem CID 24861536) has the molecular formula C35H34O6 and a molecular weight of 550.65 g/mol. Its IUPAC name is 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
PubChem CID24861536
Molecular FormulaC35H34O6
Molecular Weight550.65 g/mol
Exact Mass550.24
IUPAC Name3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
SMILESC=CCc1ccc(O)c(-c2cc(C(O)C(O)COc3ccc(CC=C)cc3-c3cc(C=C)ccc3O)ccc2O)c1
InChIInChI=1S/C35H34O6/c1-4-7-23-10-14-30(36)26(18-23)28-20-25(12-15-32(28)38)35(40)33(39)21-41-34-16-11-24(8-5-2)19-29(34)27-17-22(6-3)9-13-31(27)37/h4-6,9-20,33,35-40H,1-3,7-8,21H2
InChIKeyHBPATSWFVZSTDA-UHFFFAOYSA-N
XLogP6.71
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol (CID 24861536) is 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol is C=CCc1ccc(O)c(-c2cc(C(O)C(O)COc3ccc(CC=C)cc3-c3cc(C=C)ccc3O)ccc2O)c1.
What is the InChIKey of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?
The InChIKey is HBPATSWFVZSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O6/c1-4-7-23-10-14-30(36)26(18-23)28-20-25(12-15-32(28)38)35(40)33(39)21-41-34-16-11-24(8-5-2)19-29(34)27-17-22(6-3)9-13-31(27)37/h4-6,9-20,33,35-40H,1-3,7-8,21H2.
What are the key properties of 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol?
3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol has a molecular weight of 550.65 g/mol, XLogP of 6.71, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-ethenyl-2-hydroxyphenyl)-4-prop-2-enylphenoxy]-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 24861536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).