(2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid

C8H8O7 — CID 54154717

IUPAC(2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)[C@H]1CC(=O)OC1=O
InChIInChI=1S/C8H8O7/c9-5(10)1-3(7(12)13)4-2-6(11)15-8(4)14/h3-4H,1-2H2,(H,9,10)(H,12,13)/t3-,4+/m0/s1
InChIKeyOKFOVURIUHKBLY-IUYQGCFVSA-N
MW216.14 g/mol
LogP-0.75
Rot. Bonds4

About (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid

(2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid (PubChem CID 54154717) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid
PubChem CID54154717
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name(2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)[C@H]1CC(=O)OC1=O
InChIInChI=1S/C8H8O7/c9-5(10)1-3(7(12)13)4-2-6(11)15-8(4)14/h3-4H,1-2H2,(H,9,10)(H,12,13)/t3-,4+/m0/s1
InChIKeyOKFOVURIUHKBLY-IUYQGCFVSA-N
XLogP-0.75
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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 (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid?
The IUPAC name of (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid (CID 54154717) is (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid?
The canonical SMILES for (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid is O=C(O)C[C@H](C(=O)O)[C@H]1CC(=O)OC1=O.
What is the InChIKey of (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid?
The InChIKey is OKFOVURIUHKBLY-IUYQGCFVSA-N. The full InChI is InChI=1S/C8H8O7/c9-5(10)1-3(7(12)13)4-2-6(11)15-8(4)14/h3-4H,1-2H2,(H,9,10)(H,12,13)/t3-,4+/m0/s1.
What are the key properties of (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid?
(2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid has a molecular weight of 216.14 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-2,5-dioxooxolan-3-yl]butanedioic acid is sourced from PubChem (CID 54154717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).