7-hydroxy-4-methyl-2H-chromen-2-one 4-methyl-2-oxo-2H-chromen-7-yl heptanoate

• ChemBase ID: 186268
• Molecular Formular: C27H28O7
• Molecular Mass: 464.50702
• Monoisotopic Mass: 464.18350324
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCCCC)C.c12oc(=O)cc(c1ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2C.CCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H20O4.C10H8O3/c1-3-4-5-6-7-16(18)20-13-8-9-14-12(2)10-17(19)21-15(14)11-13;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h8-11H,3-7H2,1-2H3;2-5,11H,1H3
• InChIKey: PDBLXFSNQYVMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-2H-chromen-2-one 4-methyl-2-oxo-2H-chromen-7-yl heptanoate
• IUPAC Traditional name: 4-methylumbelliferone 4-methyl-2-oxochromen-7-yl heptanoate

Database IDs

• PubChem SID: 164242178
• PubChem CID: 16396532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1688256
• LogD (pH = 7.4): 4.1688256
• Log P: 4.1688256
• Molar Refractivity: 79.9939 cm^3
• Polarizability: 31.17342 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 1:1
• Classification: Rare Derivatives of Natural Compounds