[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate

C23H18O10 — CID 71403984

IUPAC[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(-c2cc(=O)c3c(OC(C)=O)cccc3o2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C23H18O10/c1-11(24)29-17-6-5-7-18-22(17)16(28)10-19(33-18)15-8-20(30-12(2)25)23(32-14(4)27)21(9-15)31-13(3)26/h5-10H,1-4H3
InChIKeyUDKKEIJWHRVDOI-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.16
Rot. Bonds5

About [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate

[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate (PubChem CID 71403984) has the molecular formula C23H18O10 and a molecular weight of 454.39 g/mol. Its IUPAC name is [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate.

Molecular Properties

Compound Name[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate
PubChem CID71403984
Molecular FormulaC23H18O10
Molecular Weight454.39 g/mol
Exact Mass454.09
IUPAC Name[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(-c2cc(=O)c3c(OC(C)=O)cccc3o2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C23H18O10/c1-11(24)29-17-6-5-7-18-22(17)16(28)10-19(33-18)15-8-20(30-12(2)25)23(32-14(4)27)21(9-15)31-13(3)26/h5-10H,1-4H3
InChIKeyUDKKEIJWHRVDOI-UHFFFAOYSA-N
XLogP3.16
TPSA135.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
CID 71413141
5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 18761939
[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate
CID 10502628
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
dibenzofuran-1-yl acetate
CID 14227245
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 13302213
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
(7-methyldibenzofuran-1-yl) acetate
CID 69395963
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929936
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
CID 19928858

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate?
The IUPAC name of [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate (CID 71403984) is [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate.
What is the SMILES notation for [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate?
The canonical SMILES for [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate is CC(=O)Oc1cc(-c2cc(=O)c3c(OC(C)=O)cccc3o2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate?
The InChIKey is UDKKEIJWHRVDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O10/c1-11(24)29-17-6-5-7-18-22(17)16(28)10-19(33-18)15-8-20(30-12(2)25)23(32-14(4)27)21(9-15)31-13(3)26/h5-10H,1-4H3.
What are the key properties of [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate?
[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate has a molecular weight of 454.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate is sourced from PubChem (CID 71403984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).