[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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Related Compounds

[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051769
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
CID 122206932
[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
CID 118122111
[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate
CID 163066970
[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate
CID 70138273
5,7-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
CID 10015092
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;bis(5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one);bis(5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-2,3-dihydrochromen-4-one)
CID 161273005
[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
CID 169224026
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604
[4-[(4S)-2-oxo-1,3-dioxolan-4-yl]phenyl] acetate
CID 125491560

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).