(1R,5R,6R,7R)-7-(2H-1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione

• ChemBase ID: 306395
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: [C@H]1([C@H]([C@@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)c1cc2c(cc1)OCO2)C
• Canonical SMILES: C=CC[C@]12C=C(OC)C(=O)[C@H](C2=O)[C@@H]([C@H]1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20O5/c1-4-7-20-9-15(23-3)18(21)17(19(20)22)16(11(20)2)12-5-6-13-14(8-12)25-10-24-13/h4-6,8-9,11,16-17H,1,7,10H2,2-3H3/t11-,16+,17+,20+/m1/s1
• InChIKey: YCTWRMSXONXESR-NBSNSOTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R,6R,7R)-7-(2H-1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• IUPAC Traditional name: (1R,5R,6R,7R)-7-(2H-1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• Synonyms: Denudadione C

Database IDs

• CAS Number: 61240-34-4

CALCULATED PROPERTIES

• Acid pKa: 14.322055
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.50739
• LogD (pH = 7.4): 3.50739
• Log P: 3.50739
• Molar Refractivity: 92.8055 cm^3
• Polarizability: 35.64218 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder