(3aR,4aS,5S,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2-oxo-dodecahydroazuleno[6,5-b]furan-5-yl acetate

• ChemBase ID: 304011
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: [C@@H]12[C@](C[C@H]3[C@H](C[C@H]1C)OC(=O)C3=C)([C@H](CC2)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C[C@H]1[C@H](C[C@H]2C)OC(=O)C1=C
• InChI: InChI=1S/C17H24O4/c1-9-7-14-12(10(2)16(19)21-14)8-17(4)13(9)5-6-15(17)20-11(3)18/h9,12-15H,2,5-8H2,1,3-4H3/t9-,12-,13+,14+,15+,17+/m1/s1
• InChIKey: QKPNLCOMROCUDS-OLWMHNFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,5S,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2-oxo-dodecahydroazuleno[6,5-b]furan-5-yl acetate
• IUPAC Traditional name: (3aR,4aS,5S,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2-oxo-octahydro-3aH-azuleno[6,5-b]furan-5-yl acetate
• Synonyms: NPD-N; 4-Acetoxypseudoguai-11(13)-en-12,8-olide

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9159355
• LogD (pH = 7.4): 2.9159355
• Log P: 2.9159355
• Molar Refractivity: 77.0869 cm^3
• Polarizability: 31.158144 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0