2-(propan-2-yl)-2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine

• ChemBase ID: 181838
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: O1C2C(Cc3c2cccc3)COC1C(C)C
• Canonical SMILES: CC(C1OCC2C(O1)c1ccccc1C2)C
• InChI: InChI=1S/C14H18O2/c1-9(2)14-15-8-11-7-10-5-3-4-6-12(10)13(11)16-14/h3-6,9,11,13-14H,7-8H2,1-2H3
• InChIKey: NOBNLHDWQDMAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine
• IUPAC Traditional name: 2-isopropyl-2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine

Database IDs

• PubChem SID: 164237748
• PubChem CID: 2832760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2905297
• LogD (pH = 7.4): 3.2905297
• Log P: 3.2905297
• Molar Refractivity: 62.8266 cm^3
• Polarizability: 24.90411 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds