7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4-one

• ChemBase ID: 305613
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c1c(cc2c(c1O)C1(CC2)CCC(=O)CC1)OC
• Canonical SMILES: COc1cc(O)c2c(c1)CCC12CCC(=O)CC1
• InChI: InChI=1S/C15H18O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,17H,2-7H2,1H3
• InChIKey: WSWHSHJDUZRVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4-one
• IUPAC Traditional name: 7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4-one
• Synonyms: Cannabispirone; Cannabispiran

Database IDs

• CAS Number: 61262-81-5

CALCULATED PROPERTIES

• Acid pKa: 9.368244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7974648
• LogD (pH = 7.4): 2.7929049
• Log P: 2.7975233
• Molar Refractivity: 69.0492 cm^3
• Polarizability: 26.717833 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder