1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol

C11H14O4 — CID 45122033

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
SMILESOCCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14O4/c12-4-3-9(13)8-1-2-10-11(7-8)15-6-5-14-10/h1-2,7,9,12-13H,3-6H2
InChIKeySCPSSMPKRBJSLT-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.87
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol (PubChem CID 45122033) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
PubChem CID45122033
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
SMILESOCCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14O4/c12-4-3-9(13)8-1-2-10-11(7-8)15-6-5-14-10/h1-2,7,9,12-13H,3-6H2
InChIKeySCPSSMPKRBJSLT-UHFFFAOYSA-N
XLogP0.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 61087676
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 94954558
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol (CID 45122033) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol is OCCC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol?
The InChIKey is SCPSSMPKRBJSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c12-4-3-9(13)8-1-2-10-11(7-8)15-6-5-14-10/h1-2,7,9,12-13H,3-6H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol has a molecular weight of 210.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol is sourced from PubChem (CID 45122033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).