4-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-5-hydroxy-2,5-dihydrofuran-2-one

• ChemBase ID: 305992
• Molecular Formular: C20H28O4
• Molecular Mass: 332.43392
• Monoisotopic Mass: 332.19875938
• SMILES: C1(=O)C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CCC1=CC(=O)OC1O)C)C)C
• Canonical SMILES: O=C1OC(C(=C1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C)O
• InChI: InChI=1S/C20H28O4/c1-12-5-7-20(4)13(2)9-15(21)11-16(20)19(12,3)8-6-14-10-17(22)24-18(14)23/h9-10,12,16,18,23H,5-8,11H2,1-4H3/t12-,16-,18?,19+,20+/m1/s1
• InChIKey: UVNWQSVZIUIVBI-XLBPYVILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-5-hydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl}-5-hydroxy-5H-furan-2-one
• Synonyms: 16-Hydroxy-2-oxocleroda-3,13-dien-15,16-olide

Database IDs

• CAS Number: 165459-53-0

CALCULATED PROPERTIES

• Acid pKa: 7.284317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8479123
• LogD (pH = 7.4): 3.492456
• Log P: 3.854988
• Molar Refractivity: 92.9242 cm^3
• Polarizability: 36.35646 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder