(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxamide

• ChemBase ID: 198870
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: [C@@]12(C([C@@](C(=O)N)(CCC2)C)CCC(=C)[C@@H]1CCc1cocc1)C
• Canonical SMILES: C=C1CCC2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)N
• InChI: InChI=1S/C20H29NO2/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H2,21,22)/t16-,17?,19+,20-/m0/s1
• InChIKey: URHREARJCYLNNG-NGWLPYQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxamide
• IUPAC Traditional name: (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxamide

Database IDs

• PubChem SID: 164254780
• PubChem CID: 16399272

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.174536
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.328286
• LogD (pH = 7.4): 4.328304
• Log P: 4.3283043
• Molar Refractivity: 91.8263 cm^3
• Polarizability: 36.08879 Å^3
• Polar Surface Area: 56.23 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds