[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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Related Compounds

5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid
CID 10336351
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
(6,7-dibromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 144516200
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 95704830
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 4210141
[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 138612850
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate
CID 71556786

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).