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

C11H14O4 — CID 163584472

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
SMILESOC(O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1,3,7,11-13H,2,4-6H2
InChIKeyMWCFWNZTGDXNCZ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.70
Rot. Bonds3

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol (PubChem CID 163584472) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
PubChem CID163584472
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
SMILESOC(O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H14O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1,3,7,11-13H,2,4-6H2
InChIKeyMWCFWNZTGDXNCZ-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
[(1S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium
CID 7195788
1-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 64513955
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine
CID 65304418
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
CID 82080478
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol (CID 163584472) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol is OC(O)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol?
The InChIKey is MWCFWNZTGDXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1,3,7,11-13H,2,4-6H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol has a molecular weight of 210.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol is sourced from PubChem (CID 163584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).