1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone

C11H12O5 — CID 69017006

IUPAC1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1O)O[C@@H](CO)CO2
InChIInChI=1S/C11H12O5/c1-6(13)8-2-3-9-11(10(8)14)16-7(4-12)5-15-9/h2-3,7,12,14H,4-5H2,1H3/t7-/m0/s1
InChIKeyBFCIZRIUVBAOGK-ZETCQYMHSA-N
MW224.21 g/mol
LogP0.73
Rot. Bonds2

About 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone

1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone (PubChem CID 69017006) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
PubChem CID69017006
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1O)O[C@@H](CO)CO2
InChIInChI=1S/C11H12O5/c1-6(13)8-2-3-9-11(10(8)14)16-7(4-12)5-15-9/h2-3,7,12,14H,4-5H2,1H3/t7-/m0/s1
InChIKeyBFCIZRIUVBAOGK-ZETCQYMHSA-N
XLogP0.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The IUPAC name of 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone (CID 69017006) is 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone is CC(=O)c1ccc2c(c1O)O[C@@H](CO)CO2.
What is the InChIKey of 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The InChIKey is BFCIZRIUVBAOGK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12O5/c1-6(13)8-2-3-9-11(10(8)14)16-7(4-12)5-15-9/h2-3,7,12,14H,4-5H2,1H3/t7-/m0/s1.
What are the key properties of 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone has a molecular weight of 224.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone is sourced from PubChem (CID 69017006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).