trans-3'-Oxo-spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid (328233-08-5)

The trans-3'-Oxo-spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic with the cas number 328233-08-5 is also called spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid, 3'-oxo-. The systematic name is 3-oxo-3H-spiro[2-benzofuran-1,1'-cyclohexane]-4'-carboxylic acid. Its molecular formula is C₁₄H₁₄O₄.

The properties of the chemical are: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 26; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 63.6 Å²; (12)Index of Refraction: 1.61; (13)Molar Refractivity: 63.2 cm³; (14)Molar Volume: 182.277 cm³; (15)Polarizability: 25.054×10^-24cm³; (16)Surface Tension: 59.076 dyne/cm; (17)Enthalpy of Vaporization: 81.533 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C1CCC3(CC1)OC(=O)c2ccccc23
(2)InChI: InChI=1/C14H14O4/c15-12(16)9-5-7-14(8-6-9)11-4-2-1-3-10(11)13(17)18-14/h1-4,9H,5-8H2,(H,15,16)
(3)InChIKey: CDDYQAWKPYEZMD-UHFFFAOYAO