5-[6-methyl-3-(prop-1-en-2-yl)oxan-2-yl]-2H-1,3-benzodioxole

• ChemBase ID: 181953
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: C1(C(C(=C)C)CCC(O1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC1CCC(C(O1)c1ccc2c(c1)OCO2)C(=C)C
• InChI: InChI=1S/C16H20O3/c1-10(2)13-6-4-11(3)19-16(13)12-5-7-14-15(8-12)18-9-17-14/h5,7-8,11,13,16H,1,4,6,9H2,2-3H3
• InChIKey: WDZGUUIUJGFBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-methyl-3-(prop-1-en-2-yl)oxan-2-yl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-[6-methyl-3-(prop-1-en-2-yl)oxan-2-yl]-2H-1,3-benzodioxole

Database IDs

• PubChem SID: 164237863
• PubChem CID: 2832839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.547879
• LogD (pH = 7.4): 3.547879
• Log P: 3.547879
• Molar Refractivity: 73.0217 cm^3
• Polarizability: 29.079332 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds