7-methyl-4-methylidene-2-phenyl-octahydro-2H-1-benzopyran

• ChemBase ID: 181320
• Molecular Formular: C17H22O
• Molecular Mass: 242.35598
• Monoisotopic Mass: 242.16706532
• SMILES: O1C2C(C(=C)CC1c1ccccc1)CCC(C2)C
• Canonical SMILES: CC1CCC2C(C1)OC(CC2=C)c1ccccc1
• InChI: InChI=1S/C17H22O/c1-12-8-9-15-13(2)11-16(18-17(15)10-12)14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11H2,1H3
• InChIKey: GLFDCGKHCDCFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-methylidene-2-phenyl-octahydro-2H-1-benzopyran
• IUPAC Traditional name: 7-methyl-4-methylidene-2-phenyl-octahydro-1-benzopyran

Database IDs

• PubChem SID: 164237230
• PubChem CID: 3695822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.270461
• LogD (pH = 7.4): 4.270461
• Log P: 4.270461
• Molar Refractivity: 74.5252 cm^3
• Polarizability: 29.61938 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds