3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione

C13H20O5 — CID 23561904

IUPAC3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2C)O1
InChIInChI=1S/C13H20O5/c1-4-16-9-6-5-7(2)11(17-9)10-8(3)12(14)18-13(10)15/h7-11H,4-6H2,1-3H3
InChIKeyVZDPLCDXRUZGED-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.50
Rot. Bonds3

About 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione

3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione (PubChem CID 23561904) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione
PubChem CID23561904
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2C)O1
InChIInChI=1S/C13H20O5/c1-4-16-9-6-5-7(2)11(17-9)10-8(3)12(14)18-13(10)15/h7-11H,4-6H2,1-3H3
InChIKeyVZDPLCDXRUZGED-UHFFFAOYSA-N
XLogP1.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate
CID 139585784
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
CID 162853204
dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
CID 162906880
Dimethyl 2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
CID 73815017
ethyl (5R,9S)-1,6-dioxaspiro[4.5]decane-9-carboxylate
CID 101378579
methyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 101555620
Ethyl 3,5-ethylidenedioxy-2,4-dimethylheptanoate
CID 129810135
[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate
CID 134858329
[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)
CID 134895920
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
diethyl (5R)-1,6-dioxaspiro[4.5]decane-9,9-dicarboxylate
CID 134998812
Methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021109

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione (CID 23561904) is 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione is CCOC1CCC(C)C(C2C(=O)OC(=O)C2C)O1.
What is the InChIKey of 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione?
The InChIKey is VZDPLCDXRUZGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-16-9-6-5-7(2)11(17-9)10-8(3)12(14)18-13(10)15/h7-11H,4-6H2,1-3H3.
What are the key properties of 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione?
3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 23561904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).