(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid

C8H10O6 — CID 10856544

IUPAC(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
SMILESCC(=O)OC[C@@H]1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C8H10O6/c1-4(9)13-3-5-2-6(7(10)11)8(12)14-5/h5-6H,2-3H2,1H3,(H,10,11)/t5-,6?/m0/s1
InChIKeyOFJPNGZHEUGBKZ-ZBHICJROSA-N
MW202.16 g/mol
LogP-0.43
Rot. Bonds3

About (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid

(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid (PubChem CID 10856544) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
PubChem CID10856544
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
SMILESCC(=O)OC[C@@H]1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C8H10O6/c1-4(9)13-3-5-2-6(7(10)11)8(12)14-5/h5-6H,2-3H2,1H3,(H,10,11)/t5-,6?/m0/s1
InChIKeyOFJPNGZHEUGBKZ-ZBHICJROSA-N
XLogP-0.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid?
The IUPAC name of (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid (CID 10856544) is (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid?
The canonical SMILES for (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid is CC(=O)OC[C@@H]1CC(C(=O)O)C(=O)O1.
What is the InChIKey of (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid?
The InChIKey is OFJPNGZHEUGBKZ-ZBHICJROSA-N. The full InChI is InChI=1S/C8H10O6/c1-4(9)13-3-5-2-6(7(10)11)8(12)14-5/h5-6H,2-3H2,1H3,(H,10,11)/t5-,6?/m0/s1.
What are the key properties of (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid?
(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid has a molecular weight of 202.16 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 10856544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).