3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione

C13H20O6 — CID 174791212

IUPAC3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione
SMILESCC(CC(C)C1CC(O)OC1O)C1CC(=O)OC1=O
InChIInChI=1S/C13H20O6/c1-6(8-4-10(14)18-12(8)16)3-7(2)9-5-11(15)19-13(9)17/h6-10,12,14,16H,3-5H2,1-2H3
InChIKeyKOYMTHHOYXWMJZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.41
Rot. Bonds4

About 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione

3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione (PubChem CID 174791212) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione
PubChem CID174791212
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione
SMILESCC(CC(C)C1CC(O)OC1O)C1CC(=O)OC1=O
InChIInChI=1S/C13H20O6/c1-6(8-4-10(14)18-12(8)16)3-7(2)9-5-11(15)19-13(9)17/h6-10,12,14,16H,3-5H2,1-2H3
InChIKeyKOYMTHHOYXWMJZ-UHFFFAOYSA-N
XLogP0.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
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-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione?
The IUPAC name of 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione (CID 174791212) is 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione.
What is the SMILES notation for 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione?
The canonical SMILES for 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione is CC(CC(C)C1CC(O)OC1O)C1CC(=O)OC1=O.
What is the InChIKey of 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione?
The InChIKey is KOYMTHHOYXWMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-6(8-4-10(14)18-12(8)16)3-7(2)9-5-11(15)19-13(9)17/h6-10,12,14,16H,3-5H2,1-2H3.
What are the key properties of 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione?
3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione has a molecular weight of 272.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dihydroxyoxolan-3-yl)pentan-2-yl]oxolane-2,5-dione is sourced from PubChem (CID 174791212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).