[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate

C20H18O6 — CID 58051768

IUPAC[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(C)cc3O2)cc1
InChIInChI=1S/C20H18O6/c1-11-8-18(25-13(3)22)20-16(23)10-17(26-19(20)9-11)14-4-6-15(7-5-14)24-12(2)21/h4-9,17H,10H2,1-3H3
InChIKeyZKWISFNVTXHLIK-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.55
Rot. Bonds3

About [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate

[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate (PubChem CID 58051768) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
PubChem CID58051768
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(C)cc3O2)cc1
InChIInChI=1S/C20H18O6/c1-11-8-18(25-13(3)22)20-16(23)10-17(26-19(20)9-11)14-4-6-15(7-5-14)24-12(2)21/h4-9,17H,10H2,1-3H3
InChIKeyZKWISFNVTXHLIK-UHFFFAOYSA-N
XLogP3.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
The IUPAC name of [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate (CID 58051768) is [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
The canonical SMILES for [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(C)cc3O2)cc1.
What is the InChIKey of [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
The InChIKey is ZKWISFNVTXHLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-11-8-18(25-13(3)22)20-16(23)10-17(26-19(20)9-11)14-4-6-15(7-5-14)24-12(2)21/h4-9,17H,10H2,1-3H3.
What are the key properties of [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate has a molecular weight of 354.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate is sourced from PubChem (CID 58051768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).