2-[10-(carboxymethyl)-6,12-dioxo-5,11-dioxatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-4-yl]acetic acid

• ChemBase ID: 185963
• Molecular Formular: C14H10O8
• Molecular Mass: 306.2244
• Monoisotopic Mass: 306.03756728
• SMILES: C1(=O)c2c(C(O1)CC(=O)O)cc1C(=O)OC(c1c2)CC(=O)O
• Canonical SMILES: OC(=O)CC1OC(=O)c2c1cc1C(=O)OC(c1c2)CC(=O)O
• InChI: InChI=1S/C14H10O8/c15-11(16)3-9-5-1-7-6(2-8(5)14(20)21-9)10(4-12(17)18)22-13(7)19/h1-2,9-10H,3-4H2,(H,15,16)(H,17,18)
• InChIKey: IUKYJNCDSUILBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[10-(carboxymethyl)-6,12-dioxo-5,11-dioxatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,7-trien-4-yl]acetic acid
• IUPAC Traditional name: [10-(carboxymethyl)-6,12-dioxo-5,11-dioxatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,7-trien-4-yl]acetic acid

Database IDs

• PubChem SID: 164241873
• PubChem CID: 2868785

CALCULATED PROPERTIES

• Acid pKa: 2.8605797
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9933808
• LogD (pH = 7.4): -6.27143
• Log P: 0.6321806
• Molar Refractivity: 68.1262 cm^3
• Polarizability: 26.411549 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds