(5E)-8-[(8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-6-methyloct-5-en-2-one

• ChemBase ID: 183253
• Molecular Formular: C23H38O
• Molecular Mass: 330.54722
• Monoisotopic Mass: 330.29226584
• SMILES: [C@]12(C(C(CCC2)(C)C)CCC(=C)C1CC/C(=C/CCC(=O)C)/C)C
• Canonical SMILES: CC(=O)CC/C=C(/CCC1C(=C)CCC2[C@@]1(C)CCCC2(C)C)\C
• InChI: InChI=1S/C23H38O/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/h9,20-21H,2,7-8,10-16H2,1,3-6H3/b17-9+/t20?,21?,23-/m0/s1
• InChIKey: RUJSTMILPJJENL-WTJQANGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-8-[(8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
• IUPAC Traditional name: (5E)-8-[(8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-one

Database IDs

• PubChem SID: 164239163
• PubChem CID: 16395650

CALCULATED PROPERTIES

• Acid pKa: 19.598763
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3386025
• LogD (pH = 7.4): 6.3386025
• Log P: 6.3386025
• Molar Refractivity: 104.6976 cm^3
• Polarizability: 41.28731 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds