2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate

C16H16O6 — CID 23643937

IUPAC2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)c2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C16H16O6/c1-9-13-5-4-12(21-11(3)18)8-15(13)22-16(19)14(9)6-7-20-10(2)17/h4-5,8H,6-7H2,1-3H3
InChIKeyZOXKVQGWPFJSCA-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.13
Rot. Bonds4

About 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate

2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate (PubChem CID 23643937) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate.

Molecular Properties

Compound Name2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
PubChem CID23643937
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)c2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C16H16O6/c1-9-13-5-4-12(21-11(3)18)8-15(13)22-16(19)14(9)6-7-20-10(2)17/h4-5,8H,6-7H2,1-3H3
InChIKeyZOXKVQGWPFJSCA-UHFFFAOYSA-N
XLogP2.13
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
CID 129053570
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
CID 14844856
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768

Frequently Asked Questions

What is the IUPAC name of 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate?
The IUPAC name of 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate (CID 23643937) is 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate.
What is the SMILES notation for 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate?
The canonical SMILES for 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate is CC(=O)OCCc1c(C)c2ccc(OC(C)=O)cc2oc1=O.
What is the InChIKey of 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate?
The InChIKey is ZOXKVQGWPFJSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-9-13-5-4-12(21-11(3)18)8-15(13)22-16(19)14(9)6-7-20-10(2)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate?
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate has a molecular weight of 304.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate is sourced from PubChem (CID 23643937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).