2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 181057
• Molecular Formular: C21H30O
• Molecular Mass: 298.4623
• Monoisotopic Mass: 298.22966558
• SMILES: O1c2c(CCC1(CC/C=C(/CCC=C(C)C)\C)C)cccc2
• Canonical SMILES: C/C(=C\CCC1(C)CCc2c(O1)cccc2)/CCC=C(C)C
• InChI: InChI=1S/C21H30O/c1-17(2)9-7-10-18(3)11-8-15-21(4)16-14-19-12-5-6-13-20(19)22-21/h5-6,9,11-13H,7-8,10,14-16H2,1-4H3/b18-11+
• InChIKey: QOIMZRFCPRQQNC-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-1-benzopyran

Database IDs

• PubChem SID: 164236967
• PubChem CID: 5931475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3945656
• LogD (pH = 7.4): 6.3945656
• Log P: 6.3945656
• Molar Refractivity: 97.017 cm^3
• Polarizability: 37.424995 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds