3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one

C13H10O5 — CID 54713211

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one
SMILESO=c1occc(O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10O5/c14-9-3-4-18-13(15)12(9)8-1-2-10-11(7-8)17-6-5-16-10/h1-4,7,14H,5-6H2
InChIKeyOQQFGOSYIUPNLL-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.78
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one (PubChem CID 54713211) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one
PubChem CID54713211
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one
SMILESO=c1occc(O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10O5/c14-9-3-4-18-13(15)12(9)8-1-2-10-11(7-8)17-6-5-16-10/h1-4,7,14H,5-6H2
InChIKeyOQQFGOSYIUPNLL-UHFFFAOYSA-N
XLogP1.78
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-7-methoxychromen-2-one
CID 54678958
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
[1,3]dioxolo[4,5-g]isochromen-5-one
CID 15120993
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 5311530

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one (CID 54713211) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one is O=c1occc(O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one?
The InChIKey is OQQFGOSYIUPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c14-9-3-4-18-13(15)12(9)8-1-2-10-11(7-8)17-6-5-16-10/h1-4,7,14H,5-6H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one has a molecular weight of 246.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one is sourced from PubChem (CID 54713211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).