6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 125517
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C1OC(Cc2cc(O)cc(O)c12)C
• Canonical SMILES: CC1OC(=O)c2c(C1)cc(cc2O)O
• InChI: InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3
• InChIKey: DHLPMLVSBRRUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: 6,8-dihydroxy-3-methyl-3,4-dihydro-2-benzopyran-1-one
• Synonyms: (R)-6-hydroxymellein; (-)-6-Hydroxymellein; 6-Hydroxymellein

Database IDs

• CAS Number: 70901-60-9
• PubChem SID: 162219867
• PubChem CID: 439718
• Chemspider ID: 388784
• Wikipedia Title: 6-Hydroxymellein

CALCULATED PROPERTIES

• Acid pKa: 8.509927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2756345
• LogD (pH = 7.4): 2.2437925
• Log P: 2.2760556
• Molar Refractivity: 49.7735 cm^3
• Polarizability: 18.962225 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true