3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione

C8H6O6 — CID 54156817

IUPAC3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione
SMILESO=C1CC([C@@H]2CC(=O)OC2=O)C(=O)O1
InChIInChI=1S/C8H6O6/c9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-4H,1-2H2/t3-,4?/m0/s1
InChIKeyOLQWMCSSZKNOLQ-WUCPZUCCSA-N
MW198.13 g/mol
LogP-0.83
Rot. Bonds1

About 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione

3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione (PubChem CID 54156817) has the molecular formula C8H6O6 and a molecular weight of 198.13 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione
PubChem CID54156817
Molecular FormulaC8H6O6
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione
SMILESO=C1CC([C@@H]2CC(=O)OC2=O)C(=O)O1
InChIInChI=1S/C8H6O6/c9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-4H,1-2H2/t3-,4?/m0/s1
InChIKeyOLQWMCSSZKNOLQ-WUCPZUCCSA-N
XLogP-0.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione?
The IUPAC name of 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione (CID 54156817) is 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione?
The canonical SMILES for 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione is O=C1CC([C@@H]2CC(=O)OC2=O)C(=O)O1.
What is the InChIKey of 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione?
The InChIKey is OLQWMCSSZKNOLQ-WUCPZUCCSA-N. The full InChI is InChI=1S/C8H6O6/c9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-4H,1-2H2/t3-,4?/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione?
3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione has a molecular weight of 198.13 g/mol, XLogP of -0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxooxolan-3-yl]oxolane-2,5-dione is sourced from PubChem (CID 54156817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).