5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid

C13H20O7 — CID 68587562

IUPAC5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid
SMILESCCOC(=O)C1OC(CC)(OC(C)=O)CC1(C)C(=O)O
InChIInChI=1S/C13H20O7/c1-5-13(19-8(3)14)7-12(4,11(16)17)9(20-13)10(15)18-6-2/h9H,5-7H2,1-4H3,(H,16,17)
InChIKeyLPSYBZBFTGVBIV-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.10
Rot. Bonds5

About 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid

5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid (PubChem CID 68587562) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid
PubChem CID68587562
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid
SMILESCCOC(=O)C1OC(CC)(OC(C)=O)CC1(C)C(=O)O
InChIInChI=1S/C13H20O7/c1-5-13(19-8(3)14)7-12(4,11(16)17)9(20-13)10(15)18-6-2/h9H,5-7H2,1-4H3,(H,16,17)
InChIKeyLPSYBZBFTGVBIV-UHFFFAOYSA-N
XLogP1.10
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid (CID 68587562) is 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid is CCOC(=O)C1OC(CC)(OC(C)=O)CC1(C)C(=O)O.
What is the InChIKey of 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid?
The InChIKey is LPSYBZBFTGVBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-5-13(19-8(3)14)7-12(4,11(16)17)9(20-13)10(15)18-6-2/h9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid?
5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-ethoxycarbonyl-5-ethyl-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 68587562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).