3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 189028
• Molecular Formular: C24H30O3
• Molecular Mass: 366.4932
• Monoisotopic Mass: 366.21949482
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC/C=C(/CCC=C(C)C)\C)CCCC3
• Canonical SMILES: C/C(=C\COc1ccc2c(c1C)oc(=O)c1c2CCCC1)/CCC=C(C)C
• InChI: InChI=1S/C24H30O3/c1-16(2)8-7-9-17(3)14-15-26-22-13-12-20-19-10-5-6-11-21(19)24(25)27-23(20)18(22)4/h8,12-14H,5-7,9-11,15H2,1-4H3/b17-14+
• InChIKey: HPEZDUCDYAGSAM-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164244938
• PubChem CID: 5909257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2804265
• LogD (pH = 7.4): 6.2804265
• Log P: 6.2804265
• Molar Refractivity: 112.0127 cm^3
• Polarizability: 42.72716 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds