(3R,3aR,7S,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one

• ChemBase ID: 304665
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: [C@H]12[C@@H]([C@H](C(=O)O1)C)CC=C([C@H](C2)C)CCO
• Canonical SMILES: OCCC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C
• InChI: InChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3/t8-,9+,11+,12-/m0/s1
• InChIKey: MOXJTUNOIGNZKZ-SPFNVWMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aR,7S,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one
• IUPAC Traditional name: (3R,3aR,7S,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one
• Synonyms: 3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide

Database IDs

• CAS Number: 1093207-99-8

CALCULATED PROPERTIES

• Acid pKa: 16.989017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.598368
• LogD (pH = 7.4): 1.598368
• Log P: 1.598368
• Molar Refractivity: 62.1737 cm^3
• Polarizability: 24.364183 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil