5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione

C9H12O6 — CID 54523249

IUPAC5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione
SMILESCC1(C)OCC(C2OC(=O)C(=O)C2O)O1
InChIInChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4-5,7,10H,3H2,1-2H3
InChIKeyYRIJMIJJXQAZJU-UHFFFAOYSA-N
MW216.19 g/mol
LogP-1.01
Rot. Bonds1

About 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione

5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione (PubChem CID 54523249) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione
PubChem CID54523249
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione
SMILESCC1(C)OCC(C2OC(=O)C(=O)C2O)O1
InChIInChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4-5,7,10H,3H2,1-2H3
InChIKeyYRIJMIJJXQAZJU-UHFFFAOYSA-N
XLogP-1.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione?
The IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione (CID 54523249) is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione is CC1(C)OCC(C2OC(=O)C(=O)C2O)O1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione?
The InChIKey is YRIJMIJJXQAZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4-5,7,10H,3H2,1-2H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione?
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione has a molecular weight of 216.19 g/mol, XLogP of -1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione is sourced from PubChem (CID 54523249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).