(2R,5R,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-one

• ChemBase ID: 206916
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: [C@@]12(C(=C[C@@H](CC2)O)CC[C@@H]2C1CC[C@]1(C2CCC1=O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14+,15?,16?,18+,19+/m1/s1
• InChIKey: VMYTXBKVYDESSJ-FIQMJVEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-one
• IUPAC Traditional name: (2R,5R,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-one

Database IDs

• PubChem SID: 164262826
• PubChem CID: 16401722

CALCULATED PROPERTIES

• Acid pKa: 17.504416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5176125
• LogD (pH = 7.4): 3.5176125
• Log P: 3.5176125
• Molar Refractivity: 84.5049 cm^3
• Polarizability: 33.260063 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds