3,4,8-trimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191962
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1occc1)C)C
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H14O5/c1-9-10(2)16(18)22-15-11(3)13(7-6-12(9)15)21-17(19)14-5-4-8-20-14/h4-8H,1-3H3
• InChIKey: UEJFUAHBSHPZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164247872
• PubChem CID: 806861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7134082
• LogD (pH = 7.4): 3.7134082
• Log P: 3.7134082
• Molar Refractivity: 79.4227 cm^3
• Polarizability: 30.200558 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds