(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalen-1-yl acetate

• ChemBase ID: 304361
• Molecular Formular: C22H34O5
• Molecular Mass: 378.50236
• Monoisotopic Mass: 378.24062419
• SMILES: C1CC([C@H]2[C@](C1)([C@]([C@@H](C[C@H]2OC(=O)C)C)(CCC1=CC(=O)OC1)O)C)(C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CC(=O)OC1
• InChI: InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1
• InChIKey: FBWWXAGANVJTLU-HEXLTJKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalen-1-yl acetate
• IUPAC Traditional name: (1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-hexahydro-1H-naphthalen-1-yl acetate
• Synonyms: Vitexilactone

Database IDs

• CAS Number: 61263-49-8

CALCULATED PROPERTIES

• Acid pKa: 7.443359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4903643
• LogD (pH = 7.4): 3.2158382
• Log P: 3.4952786
• Molar Refractivity: 102.6213 cm^3
• Polarizability: 40.983833 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder