[3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate

C18H22O8 — CID 15710173

IUPAC[3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate
SMILESCCOCOc1ccc2c(c1)OCC(COC(C)=O)(COC(C)=O)C2=O
InChIInChI=1S/C18H22O8/c1-4-22-11-26-14-5-6-15-16(7-14)25-10-18(17(15)21,8-23-12(2)19)9-24-13(3)20/h5-7H,4,8-11H2,1-3H3
InChIKeyGWZHZHLMKCJDDD-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.75
Rot. Bonds8

About [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate

[3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate (PubChem CID 15710173) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate
PubChem CID15710173
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name[3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate
SMILESCCOCOc1ccc2c(c1)OCC(COC(C)=O)(COC(C)=O)C2=O
InChIInChI=1S/C18H22O8/c1-4-22-11-26-14-5-6-15-16(7-14)25-10-18(17(15)21,8-23-12(2)19)9-24-13(3)20/h5-7H,4,8-11H2,1-3H3
InChIKeyGWZHZHLMKCJDDD-UHFFFAOYSA-N
XLogP1.75
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate (CID 15710173) is [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate is CCOCOc1ccc2c(c1)OCC(COC(C)=O)(COC(C)=O)C2=O.
What is the InChIKey of [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate?
The InChIKey is GWZHZHLMKCJDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-4-22-11-26-14-5-6-15-16(7-14)25-10-18(17(15)21,8-23-12(2)19)9-24-13(3)20/h5-7H,4,8-11H2,1-3H3.
What are the key properties of [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate?
[3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate has a molecular weight of 366.37 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate is sourced from PubChem (CID 15710173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).