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

• ChemBase ID: 181509
• Molecular Formular: C25H42O2
• Molecular Mass: 374.59978
• Monoisotopic Mass: 374.31848058
• SMILES: [C@]12(C(C(CCC2)(C)C)CCC(=C)C1CC/C(=C/CCC(OC(=O)C)C)/C)C
• Canonical SMILES: CC(OC(=O)C)CC/C=C(/CCC1C(=C)CCC2[C@@]1(C)CCCC2(C)C)\C
• InChI: InChI=1S/C25H42O2/c1-18(10-8-11-20(3)27-21(4)26)12-14-22-19(2)13-15-23-24(5,6)16-9-17-25(22,23)7/h10,20,22-23H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20?,22?,23?,25-/m0/s1
• InChIKey: FCPHMAOZUSIKSS-RKPWMJSISA-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-yl acetate
• IUPAC Traditional name: (5E)-8-[(8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-yl acetate

Database IDs

• PubChem SID: 164237419
• PubChem CID: 16395220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.750241
• LogD (pH = 7.4): 6.750241
• Log P: 6.750241
• Molar Refractivity: 114.9801 cm^3
• Polarizability: 45.63565 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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