[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate

C21H16O8 — CID 134303208

IUPAC[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2oc3ccccc3c(=O)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H16O8/c1-11(22)26-17-10-6-8-15(19(17)27-12(2)23)20-21(28-13(3)24)18(25)14-7-4-5-9-16(14)29-20/h4-10H,1-3H3
InChIKeyIYLZQWXCHWHRGG-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.24
Rot. Bonds4

About [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate

[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate (PubChem CID 134303208) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
PubChem CID134303208
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2oc3ccccc3c(=O)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H16O8/c1-11(22)26-17-10-6-8-15(19(17)27-12(2)23)20-21(28-13(3)24)18(25)14-7-4-5-9-16(14)29-20/h4-10H,1-3H3
InChIKeyIYLZQWXCHWHRGG-UHFFFAOYSA-N
XLogP3.24
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate (CID 134303208) is [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate is CC(=O)Oc1cccc(-c2oc3ccccc3c(=O)c2OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate?
The InChIKey is IYLZQWXCHWHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O8/c1-11(22)26-17-10-6-8-15(19(17)27-12(2)23)20-21(28-13(3)24)18(25)14-7-4-5-9-16(14)29-20/h4-10H,1-3H3.
What are the key properties of [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate?
[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate has a molecular weight of 396.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate is sourced from PubChem (CID 134303208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).