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

C22H18O8 — CID 86302389

IUPAC[2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
SMILESCC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)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)19(27)20(28)18(22(21)30-12(2)24)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3
InChIKeyAOOKBXRZOJECCD-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.69
Rot. Bonds4

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

[2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate (PubChem CID 86302389) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
PubChem CID86302389
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name[2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
SMILESCC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)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)19(27)20(28)18(22(21)30-12(2)24)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3
InChIKeyAOOKBXRZOJECCD-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate (CID 86302389) is [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate is CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1.
What is the InChIKey of [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
The InChIKey is AOOKBXRZOJECCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)19(27)20(28)18(22(21)30-12(2)24)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3.
What are the key properties of [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate?
[2-acetyloxy-4,5-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 [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate is sourced from PubChem (CID 86302389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).