3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-5-ethoxy-2,5-dihydrofuran-2-one

• ChemBase ID: 304610
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/C1=CC(OC1=O)OCC)C)(C)C
• Canonical SMILES: CCOC1OC(=O)C(=C1)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C22H32O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9-10,14,17-19H,2,6-8,11-13H2,1,3-5H3/b10-9+/t17-,18-,19?,22+/m0/s1
• InChIKey: LDXKIEGKQAFIRM-AVUNJOLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-5-ethoxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-ethoxy-5H-furan-2-one
• Synonyms: 15-Ethoxylabda-8(17),11,13-trien-16,15-olide; 15-O-Ethylchinensine A

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 15.64916
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5225964
• LogD (pH = 7.4): 5.5225964
• Log P: 5.5225964
• Molar Refractivity: 101.9251 cm^3
• Polarizability: 39.799202 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder