[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate

C22H18O8 — CID 11742283

IUPAC[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
SMILESCC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3
InChIKeyWOUMFZZOFGTIFS-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.69
Rot. Bonds4

About [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate

[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate (PubChem CID 11742283) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
PubChem CID11742283
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
SMILESCC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3
InChIKeyWOUMFZZOFGTIFS-UHFFFAOYSA-N
XLogP3.69
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
The IUPAC name of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate (CID 11742283) is [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
The canonical SMILES for [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate is CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1.
What is the InChIKey of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
The InChIKey is WOUMFZZOFGTIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3.
What are the key properties of [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate has a molecular weight of 410.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate is sourced from PubChem (CID 11742283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).