(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-ethoxyoxolan-2-one

• ChemBase ID: 304819
• Molecular Formular: C22H34O3
• Molecular Mass: 346.50356
• Monoisotopic Mass: 346.25079495
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C/C=C/1\CC(OC1=O)OCC)C)(C)C
• Canonical SMILES: CCOC1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1
• InChI: InChI=1S/C22H34O3/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/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19?,22+/m0/s1
• InChIKey: HUJJMXMBEMUVOX-SQOKDOERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-ethoxyoxolan-2-one
• IUPAC Traditional name: (3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-5-ethoxyoxolan-2-one
• Synonyms: NPD; Coronarin D ethyl ether

Database IDs

• CAS Number: 138965-89-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.499909
• LogD (pH = 7.4): 5.499909
• Log P: 5.499909
• Molar Refractivity: 101.0729 cm^3
• Polarizability: 40.03857 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil