ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C13H20O6 — CID 141171892

IUPACethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1)OCC(CO)(CO)O2
InChIInChI=1S/C13H20O6/c1-2-17-11(16)10-4-3-5-13(6-10)18-9-12(7-14,8-15)19-13/h6,14-15H,2-5,7-9H2,1H3
InChIKeyDODTZIYSJOIGSB-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.13
Rot. Bonds4

About ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 141171892) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID141171892
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1)OCC(CO)(CO)O2
InChIInChI=1S/C13H20O6/c1-2-17-11(16)10-4-3-5-13(6-10)18-9-12(7-14,8-15)19-13/h6,14-15H,2-5,7-9H2,1H3
InChIKeyDODTZIYSJOIGSB-UHFFFAOYSA-N
XLogP0.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl (6Z)-1-oxacyclopentadec-6-ene-7-carboxylate
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CID 141171955
ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
CID 67126624
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl cyclopenta-1,3-diene-1-carboxylate
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ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl 1-cyclopentyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 132822328
ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate
CID 174535350
hydroxymethyl cyclohexene-1-carboxylate
CID 91001163
ethyl 2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate
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ethyl 6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 67531102

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 141171892) is ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1)OCC(CO)(CO)O2.
What is the InChIKey of ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is DODTZIYSJOIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-2-17-11(16)10-4-3-5-13(6-10)18-9-12(7-14,8-15)19-13/h6,14-15H,2-5,7-9H2,1H3.
What are the key properties of ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 141171892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).