(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-4-(3-oxobutyl)-8-oxatricyclo[5.3.0.03,5]decan-9-one

• ChemBase ID: 303958
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: CC(=O)CC[C@@H]1[C@@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)C1=C)C
• Canonical SMILES: CC(=O)CC[C@H]1[C@H]2[C@]1(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1
• InChI: InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1
• InChIKey: AGIQIKMGJVLKMA-NLRWUALESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4S,5R,7R)-5-methyl-10-methylidene-4-(3-oxobutyl)-8-oxatricyclo[5.3.0.0^3,^5]decan-9-one
• IUPAC Traditional name: (1R,3S,4S,5R,7R)-5-methyl-10-methylidene-4-(3-oxobutyl)-8-oxatricyclo[5.3.0.0^3,^5]decan-9-one
• Synonyms: Grandicin; Carabrone

Database IDs

• CAS Number: 1748-81-8

CALCULATED PROPERTIES

• Acid pKa: 19.63979
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2704363
• LogD (pH = 7.4): 2.2704363
• Log P: 2.2704363
• Molar Refractivity: 67.0354 cm^3
• Polarizability: 26.772617 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 99.0