1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol

C13H22O6 — CID 155737545

IUPAC1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol
SMILESCC(C)(O)O.CCOC1=CC(=O)C12CCC(OC)O2
InChIInChI=1S/C10H14O4.C3H8O2/c1-3-13-8-6-7(11)10(8)5-4-9(12-2)14-10;1-3(2,4)5/h6,9H,3-5H2,1-2H3;4-5H,1-2H3
InChIKeyDITIOQFUZNLGAZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.72
Rot. Bonds3

About 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol

1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol (PubChem CID 155737545) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol.

Molecular Properties

Compound Name1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol
PubChem CID155737545
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol
SMILESCC(C)(O)O.CCOC1=CC(=O)C12CCC(OC)O2
InChIInChI=1S/C10H14O4.C3H8O2/c1-3-13-8-6-7(11)10(8)5-4-9(12-2)14-10;1-3(2,4)5/h6,9H,3-5H2,1-2H3;4-5H,1-2H3
InChIKeyDITIOQFUZNLGAZ-UHFFFAOYSA-N
XLogP0.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol?
The IUPAC name of 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol (CID 155737545) is 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol.
What is the SMILES notation for 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol?
The canonical SMILES for 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol is CC(C)(O)O.CCOC1=CC(=O)C12CCC(OC)O2.
What is the InChIKey of 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol?
The InChIKey is DITIOQFUZNLGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C3H8O2/c1-3-13-8-6-7(11)10(8)5-4-9(12-2)14-10;1-3(2,4)5/h6,9H,3-5H2,1-2H3;4-5H,1-2H3.
What are the key properties of 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol?
1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol has a molecular weight of 274.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-6-methoxy-5-oxaspiro[3.4]oct-1-en-3-one;propane-2,2-diol is sourced from PubChem (CID 155737545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).