(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

• ChemBase ID: 305927
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: [C@H]12[C@H](C(=O)C(=CC1=O)CO)O2
• Canonical SMILES: OCC1=CC(=O)[C@@H]2[C@H](C1=O)O2
• InChI: InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1
• InChIKey: PLELZLHJHUZIGY-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
• IUPAC Traditional name: (1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
• Synonyms: Phyllostine

Database IDs

• CAS Number: 27270-89-9

CALCULATED PROPERTIES

• Acid pKa: 14.885414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48728883
• LogD (pH = 7.4): -0.48728886
• Log P: -0.48728883
• Molar Refractivity: 35.2569 cm^3
• Polarizability: 13.530125 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder