2',3'-dihydrospiro[cyclohexane-1,1'-indene]-3'-one

• ChemBase ID: 119036
• Molecular Formular: C14H16O
• Molecular Mass: 200.27624
• Monoisotopic Mass: 200.12011513
• SMILES: C12(c3c(C(=O)C1)cccc3)CCCCC2
• Canonical SMILES: O=C1CC2(c3c1cccc3)CCCCC2
• InChI: InChI=1S/C14H16O/c15-13-10-14(8-4-1-5-9-14)12-7-3-2-6-11(12)13/h2-3,6-7H,1,4-5,8-10H2
• InChIKey: YJSHNXNGZFWVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3'-dihydrospiro[cyclohexane-1,1'-indene]-3'-one
• IUPAC Traditional name: 2'H-spiro[cyclohexane-1,1'-indene]-3'-one
• Synonyms: spiro[cyclohexane-1,1'-inden]-3'(2'H)-one

Database IDs

• PubChem SID: 162107511
• PubChem CID: 589114

CALCULATED PROPERTIES

• Acid pKa: 16.849516
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2936022
• LogD (pH = 7.4): 3.2936022
• Log P: 3.2936022
• Molar Refractivity: 60.7502 cm^3
• Polarizability: 23.668694 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true