(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane

• ChemBase ID: 4074
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: CC1(C)[C@H]2CC[C@]1(C)CC2
• Canonical SMILES: CC1(C)[C@@H]2CC[C@@]1(C)CC2
• InChI: InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
• InChIKey: BEWYHVAWEKZDPP-WAAGHKOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane
• IUPAC Traditional name: camphane
• Synonyms: OR7980; 1β,4β-bornane; (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane; Bornylane; CAE; Bornane; 1,7,7-Trimethylbicyclo(2.2.1)heptane; 1beta,4beta-bornane; 2,5-Diketocamphane; Camphane

Database IDs

• CAS Number: 464-15-3
• PubChem SID: 160967508; 46507247
• PubChem CID: 92108

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.220269
• LogD (pH = 7.4): 3.220269
• Log P: 3.220269
• Molar Refractivity: 43.7988 cm^3
• Polarizability: 17.72628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.55
• LOG S: -4.5
• Solubility (Water): 4.37e-03 g/l

DETAILS

DrugBank - DB04501

Drug information: experimental