(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-2H,3H,3aH,4H,6aH-cyclopenta[b]furan-2-one

• ChemBase ID: 305098
• Molecular Formular: C10H14O5
• Molecular Mass: 214.21516
• Monoisotopic Mass: 214.08412355
• SMILES: [C@H]12[C@H](CO)C(=C[C@@H]2OC(=O)[C@H]1CO)CO
• Canonical SMILES: OCC1=C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CO
• InChI: InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7+,8+,9+/m1/s1
• InChIKey: MOUZVDVFZGJOOS-XGEHTFHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-2H,3H,3aH,4H,6aH-cyclopenta[b]furan-2-one
• IUPAC Traditional name: (3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3H,3aH,4H,6aH-cyclopenta[b]furan-2-one
• Synonyms: Borreriagenin

Database IDs

• CAS Number: 249916-07-2

CALCULATED PROPERTIES

• Acid pKa: 14.761605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.063019
• LogD (pH = 7.4): -2.063019
• Log P: -2.063019
• Molar Refractivity: 51.6891 cm^3
• Polarizability: 20.200422 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil