(1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

• ChemBase ID: 125709
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C
• Canonical SMILES: CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(C)C
• InChI: InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
• InChIKey: LHYHMMRYTDARSZ-BYNSBNAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
• IUPAC Traditional name: α-cadinol
• Synonyms: Alpha-Cadinol

Database IDs

• CAS Number: 481-34-5
• PubChem SID: 162220059
• PubChem CID: 10398656
• Chemspider ID: 8574094
• Wikipedia Title: Alpha-Cadinol

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5387197
• LogD (pH = 7.4): 3.53872
• Log P: 3.53872
• Molar Refractivity: 69.4305 cm^3
• Polarizability: 27.301434 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline
• Melting Point: 73–74 °C