methyl 5-[({8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]-3-methylfuran-2-carboxylate

• ChemBase ID: 187329
• Molecular Formular: C26H30O6
• Molecular Mass: 438.5128
• Monoisotopic Mass: 438.20423868
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OCc1oc(c(c1)C)C(=O)OC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cc(c(o1)C(=O)OC)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H30O6/c1-4-5-6-7-9-17-13-21-19-10-8-11-20(19)25(27)32-23(21)14-22(17)30-15-18-12-16(2)24(31-18)26(28)29-3/h12-14H,4-11,15H2,1-3H3
• InChIKey: VWPSPTZNYBNDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[({8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]-3-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 5-[({8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]-3-methylfuran-2-carboxylate

Database IDs

• PubChem SID: 164243239
• PubChem CID: 1764550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2593603
• LogD (pH = 7.4): 6.2593603
• Log P: 6.2593603
• Molar Refractivity: 121.4434 cm^3
• Polarizability: 46.642387 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds