3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one

• ChemBase ID: 192100
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: c1(c(c(=O)c(cc(c1)CO)CO)OC)CO
• Canonical SMILES: OCc1cc(CO)c(c(=O)c(c1)CO)OC
• InChI: InChI=1S/C11H14O5/c1-16-11-9(6-14)3-7(4-12)2-8(5-13)10(11)15/h2-3,12-14H,4-6H2,1H3
• InChIKey: BBNYFFASTZMSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one

Database IDs

• PubChem SID: 164248010
• PubChem CID: 906069

CALCULATED PROPERTIES

• Acid pKa: 14.659623
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7597158
• LogD (pH = 7.4): -1.7597158
• Log P: -1.7597158
• Molar Refractivity: 61.1154 cm^3
• Polarizability: 22.2293 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds