[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate

C21H18O6 — CID 10349999

IUPAC[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
SMILESCC(=O)OCC1COc2ccc(-c3oc4ccccc4c(=O)c3C)cc2O1
InChIInChI=1S/C21H18O6/c1-12-20(23)16-5-3-4-6-17(16)27-21(12)14-7-8-18-19(9-14)26-15(11-25-18)10-24-13(2)22/h3-9,15H,10-11H2,1-2H3
InChIKeyXNCDLIWASOUHAH-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.47
Rot. Bonds3

About [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate

[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate (PubChem CID 10349999) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate.

Molecular Properties

Compound Name[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
PubChem CID10349999
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
SMILESCC(=O)OCC1COc2ccc(-c3oc4ccccc4c(=O)c3C)cc2O1
InChIInChI=1S/C21H18O6/c1-12-20(23)16-5-3-4-6-17(16)27-21(12)14-7-8-18-19(9-14)26-15(11-25-18)10-24-13(2)22/h3-9,15H,10-11H2,1-2H3
InChIKeyXNCDLIWASOUHAH-UHFFFAOYSA-N
XLogP3.47
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate?
The IUPAC name of [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate (CID 10349999) is [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate.
What is the SMILES notation for [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate?
The canonical SMILES for [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate is CC(=O)OCC1COc2ccc(-c3oc4ccccc4c(=O)c3C)cc2O1.
What is the InChIKey of [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate?
The InChIKey is XNCDLIWASOUHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-12-20(23)16-5-3-4-6-17(16)27-21(12)14-7-8-18-19(9-14)26-15(11-25-18)10-24-13(2)22/h3-9,15H,10-11H2,1-2H3.
What are the key properties of [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate?
[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate has a molecular weight of 366.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate is sourced from PubChem (CID 10349999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).