1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone

C12H14O5 — CID 142183691

IUPAC1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone
SMILESCC(=O)C1=CC=C2OCC(CO)OC2C=C1O
InChIInChI=1S/C12H14O5/c1-7(14)9-2-3-11-12(4-10(9)15)17-8(5-13)6-16-11/h2-4,8,12-13,15H,5-6H2,1H3
InChIKeyZYJGTJTWFZYLRG-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.62
Rot. Bonds2

About 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone

1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone (PubChem CID 142183691) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone
PubChem CID142183691
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone
SMILESCC(=O)C1=CC=C2OCC(CO)OC2C=C1O
InChIInChI=1S/C12H14O5/c1-7(14)9-2-3-11-12(4-10(9)15)17-8(5-13)6-16-11/h2-4,8,12-13,15H,5-6H2,1H3
InChIKeyZYJGTJTWFZYLRG-UHFFFAOYSA-N
XLogP0.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone (CID 142183691) is 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone is CC(=O)C1=CC=C2OCC(CO)OC2C=C1O.
What is the InChIKey of 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone?
The InChIKey is ZYJGTJTWFZYLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(14)9-2-3-11-12(4-10(9)15)17-8(5-13)6-16-11/h2-4,8,12-13,15H,5-6H2,1H3.
What are the key properties of 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone?
1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone has a molecular weight of 238.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-3-(hydroxymethyl)-3,4a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl]ethanone is sourced from PubChem (CID 142183691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).