(3R,6R)-3,6-bis(13C)methyl-1,4-dioxane-2,5-dione

• ChemBase ID: 172161
• Molecular Formular: C6H8O4
• Molecular Mass: 146.11062968
• Monoisotopic Mass: 146.04896841
• SMILES: C1(=O)[C@@H](OC(=O)[C@@H](O1)[13CH3])[13CH3]
• Canonical SMILES: [13CH3][C@@H]1OC(=O)[C@@H](OC1=O)[13CH3]
• InChI: InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4-/m0/s1/i1+1,2+1
• InChIKey: JJTUDXZGHPGLLC-IPSUFKGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6R)-3,6-bis(^1^3C)methyl-1,4-dioxane-2,5-dione
• IUPAC Traditional name: (3R,6R)-3,6-bis(^1^3C)methyl-1,4-dioxane-2,5-dione
• Synonyms: (3S,6S)-3,6-Dimethyl-1,4-dioxane-2,5-dione-13C2; (3S-cis)-3,6-Dimethyl-1,4-dioxane-2,5-dione-13C2; L-3,6-Dimethyl-p-dioxane-2,5-dione-13C2; (-)-L-Dilactide-13C2; (S,S)-3,6-Dimethyl-1,4-dioxane-2,5-dione-13C2; L,L-Dilactide-13C2; L-Dilactide-13C2; L-Lactide-13C2; LL-Lactide-13C2; Purasorb L-13C2; L-(-)-Lactide-13C2

Database IDs

• PubChem SID: 164228071
• PubChem CID: 71749714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3852832
• LogD (pH = 7.4): 0.3852832
• Log P: 0.3852832
• Molar Refractivity: 30.6952 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - L113602

Labeled L-(-)-Lactide, a cyclic lactic acid derivative used in the ring-opening polymerization of Poly-L-lactic acid (PLLA), which is commonly found in biodegradable plastics. Polymers derived from L-(-)-Lactide also provide a therapeutic use in the field

REFERENCES

• Nakamura, T. et al.: J. Biomed. Mat. Res., 23, 1115 (1999)
• Otto, T.E. et al.: J. Biomed. Mat. Res., 32, 513 (1999)
• Kale, G. et al.: Pach. Technol. Sci., 20, 49 (1999)