(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate

C12H12O5 — CID 86136248

IUPAC(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
SMILESCOc1cc2c(c(OC(C)=O)c1C)COC2=O
InChIInChI=1S/C12H12O5/c1-6-10(15-3)4-8-9(5-16-12(8)14)11(6)17-7(2)13/h4H,5H2,1-3H3
InChIKeyQLKPURFCPUCWNN-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.60
Rot. Bonds2

About (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate

(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate (PubChem CID 86136248) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
PubChem CID86136248
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
SMILESCOc1cc2c(c(OC(C)=O)c1C)COC2=O
InChIInChI=1S/C12H12O5/c1-6-10(15-3)4-8-9(5-16-12(8)14)11(6)17-7(2)13/h4H,5H2,1-3H3
InChIKeyQLKPURFCPUCWNN-UHFFFAOYSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid
CID 162866753
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
[2,6-dimethoxy-4-(2-oxo-1,3-oxazolidine-3-carbonyl)phenyl] acetate
CID 3039670
4-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 12869115
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one
CID 25259366
5,6,7-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H-benzo[f][2]benzofuran-3-one
CID 101050695
methyl (3R)-4-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-3-methylbutanoate
CID 139591350
[2-(2-acetyloxy-4,6-dimethoxy-3-methylphenyl)-2-oxoethyl] acetate
CID 10662709
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate?
The IUPAC name of (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate (CID 86136248) is (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate.
What is the SMILES notation for (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate?
The canonical SMILES for (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate is COc1cc2c(c(OC(C)=O)c1C)COC2=O.
What is the InChIKey of (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate?
The InChIKey is QLKPURFCPUCWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6-10(15-3)4-8-9(5-16-12(8)14)11(6)17-7(2)13/h4H,5H2,1-3H3.
What are the key properties of (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate?
(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate has a molecular weight of 236.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate is sourced from PubChem (CID 86136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).