rel-(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydronaphthalene

• ChemBase ID: 798123
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C1=CC[C@@H]2[C@@H](C1)CCCC2
• Canonical SMILES: C1CC[C@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C10H16/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,9-10H,3-8H2/t9-,10-/m0/s1
• InChIKey: XLOVPKCQAPHUKK-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
• IUPAC Traditional name: rel-(4aR,8aR)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
• Synonyms: (4ar,8ar)-rel-1,2,3,4,4a,5,8,8a-octahydroNaphthalene

Database IDs

• CAS Number: 2001-50-5

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.30494
• LogD (pH = 7.4): 3.30494
• Log P: 3.30494
• Molar Refractivity: 45.2196 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%