2-hydroxy-5-[(4-hydroxyphenyl)methyl]-5-methoxycyclopent-2-en-1-one

• ChemBase ID: 130144
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: COC1(CC=C(C1=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COC1(CC=C(C1=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C13H14O4/c1-17-13(7-6-11(15)12(13)16)8-9-2-4-10(14)5-3-9/h2-6,14-15H,7-8H2,1H3
• InChIKey: UJDWQMHSONZRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(4-hydroxyphenyl)methyl]-5-methoxycyclopent-2-en-1-one
• IUPAC Traditional name: 2-hydroxy-5-[(4-hydroxyphenyl)methyl]-5-methoxycyclopent-2-en-1-one
• Synonyms: Vidalenolone

Database IDs

• PubChem SID: 162224428
• PubChem CID: 10857367; 636986
• Chemspider ID: 552660
• Wikipedia Title: Vidalenolone

CALCULATED PROPERTIES

• Molar Refractivity: 64.2637 cm^3
• Polarizability: 24.252266 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.665577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0800827
• LogD (pH = 7.4): 2.0573094
• Log P: 2.080379