2-[2-hydroxy-5-(hydroxymethyl)-3-methoxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol

• ChemBase ID: 186255
• Molecular Formular: C16H18O6
• Molecular Mass: 306.31052
• Monoisotopic Mass: 306.1103383
• SMILES: c1(c2c(c(cc(c2)CO)OC)O)c(c(cc(c1)CO)OC)O
• Canonical SMILES: COc1cc(CO)cc(c1O)c1cc(CO)cc(c1O)OC
• InChI: InChI=1S/C16H18O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-6,17-20H,7-8H2,1-2H3
• InChIKey: CXVCUWXYWXMTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-5-(hydroxymethyl)-3-methoxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
• IUPAC Traditional name: 2-[2-hydroxy-5-(hydroxymethyl)-3-methoxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol

Database IDs

• PubChem SID: 164242165
• PubChem CID: 145703

CALCULATED PROPERTIES

• Acid pKa: 9.136367
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1631988
• LogD (pH = 7.4): 1.1554381
• Log P: 1.1632985
• Molar Refractivity: 81.7142 cm^3
• Polarizability: 32.43985 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds