methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate

• ChemBase ID: 304927
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CCOC1=O)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CCOC1=O)C
• InChI: InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
• InChIKey: WTKBZJAWPZXKJU-NLEAXPPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalene-1-carboxylate
• Synonyms: Pinusolide

Database IDs

• CAS Number: 31685-80-0

CALCULATED PROPERTIES

• Acid pKa: 14.994482
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5863943
• LogD (pH = 7.4): 4.5863943
• Log P: 4.5863943
• Molar Refractivity: 96.7651 cm^3
• Polarizability: 38.268257 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5