ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate

C13H14O6 — CID 11010912

IUPACethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCCOC(=O)C1COc2cc(OC(C)=O)ccc2O1
InChIInChI=1S/C13H14O6/c1-3-16-13(15)12-7-17-11-6-9(18-8(2)14)4-5-10(11)19-12/h4-6,12H,3,7H2,1-2H3
InChIKeyMWBMCCPDGVAGGI-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.31
Rot. Bonds3

About ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate

ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate (PubChem CID 11010912) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
PubChem CID11010912
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Nameethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCCOC(=O)C1COc2cc(OC(C)=O)ccc2O1
InChIInChI=1S/C13H14O6/c1-3-16-13(15)12-7-17-11-6-9(18-8(2)14)4-5-10(11)19-12/h4-6,12H,3,7H2,1-2H3
InChIKeyMWBMCCPDGVAGGI-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168
naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7926832
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 20944929
ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 67576848
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7741127
[3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate
CID 41025319
[3-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate
CID 41025321
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The IUPAC name of ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate (CID 11010912) is ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate.
What is the SMILES notation for ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The canonical SMILES for ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate is CCOC(=O)C1COc2cc(OC(C)=O)ccc2O1.
What is the InChIKey of ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The InChIKey is MWBMCCPDGVAGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-3-16-13(15)12-7-17-11-6-9(18-8(2)14)4-5-10(11)19-12/h4-6,12H,3,7H2,1-2H3.
What are the key properties of ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate is sourced from PubChem (CID 11010912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).