(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate

C13H14O6 — CID 13337441

IUPAC(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate
SMILESCOc1c(C(C)=O)cc(OC(C)=O)c2c1OCCO2
InChIInChI=1S/C13H14O6/c1-7(14)9-6-10(19-8(2)15)12-13(11(9)16-3)18-5-4-17-12/h6H,4-5H2,1-3H3
InChIKeyMTWXTZVMNUVDLM-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.59
Rot. Bonds3

About (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate

(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate (PubChem CID 13337441) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate.

Molecular Properties

Compound Name(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate
PubChem CID13337441
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate
SMILESCOc1c(C(C)=O)cc(OC(C)=O)c2c1OCCO2
InChIInChI=1S/C13H14O6/c1-7(14)9-6-10(19-8(2)15)12-13(11(9)16-3)18-5-4-17-12/h6H,4-5H2,1-3H3
InChIKeyMTWXTZVMNUVDLM-UHFFFAOYSA-N
XLogP1.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83903503
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 122413489
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078
(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate
CID 46949718
6-ethyl-5,8-dimethoxy-2,3-dihydro-1,4-benzodioxine
CID 130420635
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione
CID 90363491
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
CID 91973386
[6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate
CID 159565860

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate?
The IUPAC name of (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate (CID 13337441) is (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate.
What is the SMILES notation for (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate?
The canonical SMILES for (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate is COc1c(C(C)=O)cc(OC(C)=O)c2c1OCCO2.
What is the InChIKey of (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate?
The InChIKey is MTWXTZVMNUVDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-7(14)9-6-10(19-8(2)15)12-13(11(9)16-3)18-5-4-17-12/h6H,4-5H2,1-3H3.
What are the key properties of (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate?
(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate has a molecular weight of 266.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate is sourced from PubChem (CID 13337441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).