ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate

C10H14O7 — CID 20544481

IUPACethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate
SMILESCCOC(=O)COc1coc(CO)cc1=O.O
InChIInChI=1S/C10H12O6.H2O/c1-2-14-10(13)6-16-9-5-15-7(4-11)3-8(9)12;/h3,5,11H,2,4,6H2,1H3;1H2
InChIKeyFAWSYWXGRHOVFK-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.75
Rot. Bonds5

About ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate

ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate (PubChem CID 20544481) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate.

Molecular Properties

Compound Nameethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate
PubChem CID20544481
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Nameethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate
SMILESCCOC(=O)COc1coc(CO)cc1=O.O
InChIInChI=1S/C10H12O6.H2O/c1-2-14-10(13)6-16-9-5-15-7(4-11)3-8(9)12;/h3,5,11H,2,4,6H2,1H3;1H2
InChIKeyFAWSYWXGRHOVFK-UHFFFAOYSA-N
XLogP-0.75
TPSA117.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate?
The IUPAC name of ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate (CID 20544481) is ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate.
What is the SMILES notation for ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate?
The canonical SMILES for ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate is CCOC(=O)COc1coc(CO)cc1=O.O.
What is the InChIKey of ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate?
The InChIKey is FAWSYWXGRHOVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6.H2O/c1-2-14-10(13)6-16-9-5-15-7(4-11)3-8(9)12;/h3,5,11H,2,4,6H2,1H3;1H2.
What are the key properties of ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate?
ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate has a molecular weight of 246.21 g/mol, XLogP of -0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate;hydrate is sourced from PubChem (CID 20544481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).