3,3,6,6,9-pentamethyl-1H,3H,6H,6aH,7H,8H,9H,10H,10aH-[1,3]dioxino[4,5-c]isochromen-1-one

• ChemBase ID: 187682
• Molecular Formular: C16H24O4
• Molecular Mass: 280.35936
• Monoisotopic Mass: 280.16745925
• SMILES: C12=C(OC(OC1=O)(C)C)OC(C1C2CC(CC1)C)(C)C
• Canonical SMILES: CC1CCC2C(C1)C1=C(OC2(C)C)OC(OC1=O)(C)C
• InChI: InChI=1S/C16H24O4/c1-9-6-7-11-10(8-9)12-13(17)18-16(4,5)20-14(12)19-15(11,2)3/h9-11H,6-8H2,1-5H3
• InChIKey: GOPFHADIDRZFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6,6,9-pentamethyl-1H,3H,6H,6aH,7H,8H,9H,10H,10aH-[1,3]dioxino[4,5-c]isochromen-1-one
• IUPAC Traditional name: 3,3,6,6,9-pentamethyl-6aH,7H,8H,9H,10H,10aH-[1,3]dioxino[4,5-c]isochromen-1-one

Database IDs

• PubChem SID: 164243592
• PubChem CID: 3839875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6698306
• LogD (pH = 7.4): 3.6698306
• Log P: 3.6698306
• Molar Refractivity: 84.7758 cm^3
• Polarizability: 29.936262 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds