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

C9H10O8 — CID 21455103

IUPAC3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid
SMILESCOC(=O)C1OC(=O)CC1(OC(C)=O)C(=O)O
InChIInChI=1S/C9H10O8/c1-4(10)17-9(8(13)14)3-5(11)16-6(9)7(12)15-2/h6H,3H2,1-2H3,(H,13,14)
InChIKeyAGOIMYQSINLKCR-UHFFFAOYSA-N
MW246.17 g/mol
LogP-1.14
Rot. Bonds3

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

3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid (PubChem CID 21455103) has the molecular formula C9H10O8 and a molecular weight of 246.17 g/mol. Its IUPAC name is 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid
PubChem CID21455103
Molecular FormulaC9H10O8
Molecular Weight246.17 g/mol
Exact Mass246.04
IUPAC Name3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid
SMILESCOC(=O)C1OC(=O)CC1(OC(C)=O)C(=O)O
InChIInChI=1S/C9H10O8/c1-4(10)17-9(8(13)14)3-5(11)16-6(9)7(12)15-2/h6H,3H2,1-2H3,(H,13,14)
InChIKeyAGOIMYQSINLKCR-UHFFFAOYSA-N
XLogP-1.14
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-1.14
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-methoxycarbonyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid (CID 21455103) is 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid is COC(=O)C1OC(=O)CC1(OC(C)=O)C(=O)O.
What is the InChIKey of 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is AGOIMYQSINLKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O8/c1-4(10)17-9(8(13)14)3-5(11)16-6(9)7(12)15-2/h6H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid?
3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 246.17 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 21455103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).