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

• ChemBase ID: 186756
• Molecular Formular: C25H28O6
• Molecular Mass: 424.48622
• Monoisotopic Mass: 424.18858862
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1ccc(o1)C(=O)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H28O6/c1-3-4-5-6-8-16-13-20-18-9-7-10-19(18)24(26)31-23(20)14-22(16)29-15-17-11-12-21(30-17)25(27)28-2/h11-14H,3-10,15H2,1-2H3
• InChIKey: NDRRSNMANSBEFB-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]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[({8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164242666
• PubChem CID: 1756814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.745939
• LogD (pH = 7.4): 5.745939
• Log P: 5.745939
• Molar Refractivity: 116.4022 cm^3
• Polarizability: 44.881157 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