2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 127036
• Molecular Formular: C15H12O7
• Molecular Mass: 304.25158
• Monoisotopic Mass: 304.05830272
• SMILES: c1cc(c(cc1O)O)C1C(C(=O)c2c(cc(cc2O1)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C1Oc2cc(O)cc(c2C(=O)C1O)O
• InChI: InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H
• InChIKey: QIWOFDHUQPJCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: dihydromorin
• Synonyms: Dihydromorin

Database IDs

• CAS Number: 18422-83-8
• PubChem SID: 162221359
• PubChem CID: 362637; 5458714
• Wikipedia Title: Dihydromorin

CALCULATED PROPERTIES

• Acid pKa: 7.78424
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.8141487
• LogD (pH = 7.4): 1.6641566
• Log P: 1.8163843
• Molar Refractivity: 74.6089 cm^3
• Polarizability: 28.60944 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true