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

C19H16O7 — CID 122206932

IUPAC[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C19H16O7/c1-10(20)24-14-7-17(25-11(2)21)19-15(23)9-16(26-18(19)8-14)12-3-5-13(22)6-4-12/h3-8,16,22H,9H2,1-2H3
InChIKeyYPXUTJIUFUIZOS-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.95
Rot. Bonds3

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

[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate (PubChem CID 122206932) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
PubChem CID122206932
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C19H16O7/c1-10(20)24-14-7-17(25-11(2)21)19-15(23)9-16(26-18(19)8-14)12-3-5-13(22)6-4-12/h3-8,16,22H,9H2,1-2H3
InChIKeyYPXUTJIUFUIZOS-UHFFFAOYSA-N
XLogP2.95
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051768
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051769
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604
2-(4-hydroxyphenyl)-5,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 42607912
7-ethyl-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 143737118
[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 139296586
(2S)-6-chloro-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 101143545
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 77105169
5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate?
The IUPAC name of [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate (CID 122206932) is [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate.
What is the SMILES notation for [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate?
The canonical SMILES for [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(O)cc1)CC2=O.
What is the InChIKey of [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate?
The InChIKey is YPXUTJIUFUIZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-10(20)24-14-7-17(25-11(2)21)19-15(23)9-16(26-18(19)8-14)12-3-5-13(22)6-4-12/h3-8,16,22H,9H2,1-2H3.
What are the key properties of [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate?
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate has a molecular weight of 356.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate is sourced from PubChem (CID 122206932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).