3,7,7-trimethyl-5,6,7,8-tetrahydro-4H-chromene-4,5-dione

• ChemBase ID: 192356
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12c(occ(c2=O)C)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(=O)c(co2)C
• InChI: InChI=1S/C12H14O3/c1-7-6-15-9-5-12(2,3)4-8(13)10(9)11(7)14/h6H,4-5H2,1-3H3
• InChIKey: WKZUCWKHKJHMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,7-trimethyl-5,6,7,8-tetrahydro-4H-chromene-4,5-dione
• IUPAC Traditional name: 3,7,7-trimethyl-6,8-dihydrochromene-4,5-dione

Database IDs

• PubChem SID: 164248266
• PubChem CID: 906160

CALCULATED PROPERTIES

• Acid pKa: 19.57714
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0075014
• LogD (pH = 7.4): 2.0075014
• Log P: 2.0075014
• Molar Refractivity: 57.5085 cm^3
• Polarizability: 21.738274 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds