5,7-dihydroxy-6,6-bis(hydroxymethyl)undeca-2,4,7,9-tetraenedial

• ChemBase ID: 110399
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: OCC(CO)(/C(=C/C=C/C=O)/O)/C(=C/C=C/C=O)/O
• Canonical SMILES: O=C/C=C/C=C(/C(/C(=C/C=C/C=O)/O)(CO)CO)\O
• InChI: InChI=1S/C13H16O6/c14-7-3-1-5-11(18)13(9-16,10-17)12(19)6-2-4-8-15/h1-8,16-19H,9-10H2
• InChIKey: BLXMNMUSDVERHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-6,6-bis(hydroxymethyl)undeca-2,4,7,9-tetraenedial
• IUPAC Traditional name: 5,7-dihydroxy-6,6-bis(hydroxymethyl)undeca-2,4,7,9-tetraenedial
• Synonyms: DICROTONYLIDENE PENTAERYTHRITOL

Database IDs

• PubChem SID: 162106408
• PubChem CID: 25021521

CALCULATED PROPERTIES

• Acid pKa: 7.389432
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.653673
• LogD (pH = 7.4): -1.9770167
• Log P: -1.6481011
• Molar Refractivity: 74.6707 cm^3
• Polarizability: 26.407377 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214850

MP Biomedicals Rare Chemical collection