(1R,4R,4aS,8aR)-4,7-dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

• ChemBase ID: 125844
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C1(=C[C@@H]2[C@H](C(=C)C)CC[C@@H](C)[C@@H]2CC1)C
• Canonical SMILES: CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(=C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1
• InChIKey: HMTAHNDPLDKYJT-CBBWQLFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,4aS,8aR)-4,7-dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
• IUPAC Traditional name: amorpha-4,11-diene
• Synonyms: Amorpha-4,11-diene

Database IDs

• CAS Number: 92692-39-2
• PubChem SID: 162220189
• PubChem CID: 11052747
• CHEBI ID: 52026
• Chemspider ID: 9227908
• KEGG ID: C16028
• Wikipedia Title: Amorpha-4,11-diene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5062814
• LogD (pH = 7.4): 4.5062814
• Log P: 4.5062814
• Molar Refractivity: 67.5259 cm^3
• Polarizability: 26.500362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true