(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid

C8H10O5 — CID 91827357

IUPAC(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid
SMILESCCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)O
InChIInChI=1S/C8H10O5/c1-2-3-4-5(7(10)11)6(9)8(12)13-4/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyAKWJFOMNTDKSRR-WHFBIAKZSA-N
MW186.16 g/mol
LogP-0.02
Rot. Bonds3

About (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid

(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid (PubChem CID 91827357) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid
PubChem CID91827357
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid
SMILESCCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)O
InChIInChI=1S/C8H10O5/c1-2-3-4-5(7(10)11)6(9)8(12)13-4/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyAKWJFOMNTDKSRR-WHFBIAKZSA-N
XLogP-0.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid (CID 91827357) is (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid is CCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
The InChIKey is AKWJFOMNTDKSRR-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H10O5/c1-2-3-4-5(7(10)11)6(9)8(12)13-4/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid?
(2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid has a molecular weight of 186.16 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,5-dioxo-2-propyloxolane-3-carboxylic acid is sourced from PubChem (CID 91827357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).