6',6'-dimethyl-1,3-dihydrospiro[indene-2,4'-oxane]-1-one

• ChemBase ID: 190518
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: C12(C(=O)c3c(C1)cccc3)CC(OCC2)(C)C
• Canonical SMILES: O=C1c2ccccc2CC21CCOC(C2)(C)C
• InChI: InChI=1S/C15H18O2/c1-14(2)10-15(7-8-17-14)9-11-5-3-4-6-12(11)13(15)16/h3-6H,7-10H2,1-2H3
• InChIKey: RAXFORATYIEYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6',6'-dimethyl-1,3-dihydrospiro[indene-2,4'-oxane]-1-one
• IUPAC Traditional name: 6',6'-dimethyl-1H-spiro[indene-2,4'-oxane]-3-one

Database IDs

• PubChem SID: 164246428
• PubChem CID: 3112829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8101919
• LogD (pH = 7.4): 2.8101919
• Log P: 2.8101919
• Molar Refractivity: 67.4075 cm^3
• Polarizability: 26.1865 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds