(1S,4S,9S,10R,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

• ChemBase ID: 304405
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C1C(=O)C([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@@H]([C@@H](CC1)C3)C(=O)O)C)(C)C
• Canonical SMILES: OC(=O)[C@H]1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C
• InChI: InChI=1S/C20H30O3/c1-18(2)14-6-9-20-10-12(13(11-20)17(22)23)4-5-15(20)19(14,3)8-7-16(18)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12?,13-,14+,15-,19+,20-/m0/s1
• InChIKey: DFXNQVOKZMHGJK-OWYIPQMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,9S,10R,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-14-carboxylic acid
• IUPAC Traditional name: (1S,4S,9S,10R,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-14-carboxylic acid
• Synonyms: ent-3-Oxokauran-17-oic acid

Database IDs

• CAS Number: 151561-88-5

CALCULATED PROPERTIES

• Acid pKa: 4.695596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3653471
• LogD (pH = 7.4): 1.5875127
• Log P: 4.232226
• Molar Refractivity: 88.2534 cm^3
• Polarizability: 35.235 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0