2-(2,6-dimethylhept-5-en-1-yl)-7-methyl-4-methylidene-octahydro-2H-1-benzopyran

• ChemBase ID: 185327
• Molecular Formular: C20H34O
• Molecular Mass: 290.48336
• Monoisotopic Mass: 290.26096571
• SMILES: C12OC(CC(=C)C1CCC(C2)C)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CC1CC(=C)C2C(O1)CC(CC2)C)CCC=C(C)C
• InChI: InChI=1S/C20H34O/c1-14(2)7-6-8-15(3)11-18-13-17(5)19-10-9-16(4)12-20(19)21-18/h7,15-16,18-20H,5-6,8-13H2,1-4H3
• InChIKey: NNOLCPLJEUHKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylhept-5-en-1-yl)-7-methyl-4-methylidene-octahydro-2H-1-benzopyran
• IUPAC Traditional name: 2-(2,6-dimethylhept-5-en-1-yl)-7-methyl-4-methylidene-octahydro-1-benzopyran

Database IDs

• PubChem SID: 164241237
• PubChem CID: 3115162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8166203
• LogD (pH = 7.4): 5.8166203
• Log P: 5.8166203
• Molar Refractivity: 92.1374 cm^3
• Polarizability: 36.374763 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds