(2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid

• ChemBase ID: 305079
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: C1[C@@]2([C@H]([C@H]3[C@@H](C1)[C@@H](CC[C@H]3[C@H](C(=O)O)C)C)O2)C
• Canonical SMILES: OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1[C@@H]1O[C@@]1(CC2)C)C)C
• InChI: InChI=1S/C15H24O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8-13H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,11+,12+,13+,15-/m1/s1
• InChIKey: FRUVDMZCZGVCDC-KRIXLRNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]propanoic acid
• Synonyms: α-Epoxydihydroartemisinic acid

Database IDs

• CAS Number: 380487-65-0

CALCULATED PROPERTIES

• Acid pKa: 4.70786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1105037
• LogD (pH = 7.4): 0.33277434
• Log P: 2.9668248
• Molar Refractivity: 68.1232 cm^3
• Polarizability: 27.382658 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0