[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate

C14H14O6 — CID 15054400

IUPAC[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
SMILESCC(=O)OC1CCC(=O)C(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H14O6/c1-8(15)19-13-5-3-10(16)14(20-13)9-2-4-11-12(6-9)18-7-17-11/h2,4,6,13-14H,3,5,7H2,1H3
InChIKeyFLTHQRAWQYVHEQ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.73
Rot. Bonds2

About [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate

[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate (PubChem CID 15054400) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
PubChem CID15054400
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
SMILESCC(=O)OC1CCC(=O)C(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H14O6/c1-8(15)19-13-5-3-10(16)14(20-13)9-2-4-11-12(6-9)18-7-17-11/h2,4,6,13-14H,3,5,7H2,1H3
InChIKeyFLTHQRAWQYVHEQ-UHFFFAOYSA-N
XLogP1.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
CID 723635
dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197
[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
CID 72695980
[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 718909
[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate
CID 166439516
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate
CID 23681384
[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 171115290
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate (CID 15054400) is [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate is CC(=O)OC1CCC(=O)C(c2ccc3c(c2)OCO3)O1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate?
The InChIKey is FLTHQRAWQYVHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-8(15)19-13-5-3-10(16)14(20-13)9-2-4-11-12(6-9)18-7-17-11/h2,4,6,13-14H,3,5,7H2,1H3.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate?
[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate has a molecular weight of 278.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate is sourced from PubChem (CID 15054400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).