3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid

C10H12O8 — CID 21455102

IUPAC3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid
SMILESCCOC(=O)C1OC(=O)CC1(OC(C)=O)C(=O)O
InChIInChI=1S/C10H12O8/c1-3-16-8(13)7-10(9(14)15,18-5(2)11)4-6(12)17-7/h7H,3-4H2,1-2H3,(H,14,15)
InChIKeyOPTXGQBVALNMPP-UHFFFAOYSA-N
MW260.20 g/mol
LogP-0.75
Rot. Bonds4

About 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid

3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid (PubChem CID 21455102) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid
PubChem CID21455102
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid
SMILESCCOC(=O)C1OC(=O)CC1(OC(C)=O)C(=O)O
InChIInChI=1S/C10H12O8/c1-3-16-8(13)7-10(9(14)15,18-5(2)11)4-6(12)17-7/h7H,3-4H2,1-2H3,(H,14,15)
InChIKeyOPTXGQBVALNMPP-UHFFFAOYSA-N
XLogP-0.75
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid (CID 21455102) is 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid is CCOC(=O)C1OC(=O)CC1(OC(C)=O)C(=O)O.
What is the InChIKey of 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is OPTXGQBVALNMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O8/c1-3-16-8(13)7-10(9(14)15,18-5(2)11)4-6(12)17-7/h7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid?
3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 260.20 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-ethoxycarbonyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 21455102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).