methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate

• ChemBase ID: 303995
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c1ccc2c(c1)c1c(c(c2O)C(=O)OC)C=CC(O1)(C)C
• Canonical SMILES: COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C
• InChI: InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
• InChIKey: VLGATXOTCNBWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate
• IUPAC Traditional name: methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
• Synonyms: Rubimaillin; Mollugin

Database IDs

• CAS Number: 55481-88-4

CALCULATED PROPERTIES

• Acid pKa: 9.753453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2132335
• LogD (pH = 7.4): 4.211352
• Log P: 4.213258
• Molar Refractivity: 80.9078 cm^3
• Polarizability: 31.853907 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.