3-hydroxy-8-methoxy-6H-benzo[c]chromen-6-one

• ChemBase ID: 190057
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c1(=O)c2c(c3c(o1)cc(cc3)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)O
• InChI: InChI=1S/C14H10O4/c1-17-9-3-5-10-11-4-2-8(15)6-13(11)18-14(16)12(10)7-9/h2-7,15H,1H3
• InChIKey: IGJLBTGXYKPECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-8-methoxy-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-8-methoxybenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164245967
• PubChem CID: 5731430

CALCULATED PROPERTIES

• Acid pKa: 7.7187114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4614909
• LogD (pH = 7.4): 2.2951398
• Log P: 2.4640908
• Molar Refractivity: 65.3832 cm^3
• Polarizability: 26.22207 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds