(5Z)-8-(2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)-6-methyloct-5-en-2-one

• ChemBase ID: 119088
• Molecular Formular: C23H40O
• Molecular Mass: 332.5631
• Monoisotopic Mass: 332.3079159
• SMILES: C12(C(C(CCC2)(C)C)CCC(C1CC/C(=C\CCC(=O)C)/C)C)C
• Canonical SMILES: CC(=O)CC/C=C(\CCC1C(C)CCC2C1(C)CCCC2(C)C)/C
• InChI: InChI=1S/C23H40O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,18,20-21H,7-8,10-16H2,1-6H3/b17-9-
• InChIKey: QKSODSWUZYYQJJ-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-8-(2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
• IUPAC Traditional name: (5Z)-8-(2,5,5,8a-tetramethyl-octahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
• Synonyms: (Z)-6-methyl-8-(2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)oct-5-en-2-one

Database IDs

• PubChem SID: 162107515
• PubChem CID: 16394490

CALCULATED PROPERTIES

• Acid pKa: 19.598763
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6862483
• LogD (pH = 7.4): 6.6862483
• Log P: 6.6862483
• Molar Refractivity: 104.9201 cm^3
• Polarizability: 41.52094 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_NC-0277

Diastereomers