(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate

C12H12O5 — CID 78424879

IUPAC(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate
SMILESCC(=O)OC1C(=O)C=CC2C(C)=CC(=O)OC21
InChIInChI=1S/C12H12O5/c1-6-5-10(15)17-11-8(6)3-4-9(14)12(11)16-7(2)13/h3-5,8,11-12H,1-2H3
InChIKeyWGQIHOLHUXCSDF-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.54
Rot. Bonds1

About (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate

(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate (PubChem CID 78424879) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate.

Molecular Properties

Compound Name(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate
PubChem CID78424879
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate
SMILESCC(=O)OC1C(=O)C=CC2C(C)=CC(=O)OC21
InChIInChI=1S/C12H12O5/c1-6-5-10(15)17-11-8(6)3-4-9(14)12(11)16-7(2)13/h3-5,8,11-12H,1-2H3
InChIKeyWGQIHOLHUXCSDF-UHFFFAOYSA-N
XLogP0.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate?
The IUPAC name of (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate (CID 78424879) is (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate.
What is the SMILES notation for (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate?
The canonical SMILES for (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate is CC(=O)OC1C(=O)C=CC2C(C)=CC(=O)OC21.
What is the InChIKey of (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate?
The InChIKey is WGQIHOLHUXCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6-5-10(15)17-11-8(6)3-4-9(14)12(11)16-7(2)13/h3-5,8,11-12H,1-2H3.
What are the key properties of (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate?
(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate has a molecular weight of 236.22 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate is sourced from PubChem (CID 78424879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).