(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

• ChemBase ID: 177667
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: [C@]12([C@@H](C(=C)CC1)C2)C(C)C
• Canonical SMILES: C=C1CC[C@]2([C@@H]1C2)C(C)C
• InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1
• InChIKey: NDVASEGYNIMXJL-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
• IUPAC Traditional name: (+)-sabinene
• Synonyms: (1R,5R)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane; (1R,5R)-(+)-4(10)-Thujene; d-4(10)-Thujene; (1R,5R)-(+)-Sabinene; d-Sabinene; (+)-Sabinene

Database IDs

• CAS Number: 2009-00-9
• PubChem SID: 164233577
• PubChem CID: 10887971

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.859595
• LogD (pH = 7.4): 2.859595
• Log P: 2.859595
• Molar Refractivity: 43.6498 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S080750

A component of juniper berry oil having antibacterial and antifungal activity.

REFERENCES

• Janssen, A., et al.: Planta Med., 53, 395 (1987)
• Lis-Balchin, M., et al.: Med. Sci. Res., 24, 309 (1987)
• Nelson, R., et al.: J. Antimicrob. Chemoth., 40, 305 (1987)
• Lis-Balchin, M., et al.: J. Essent. Oil Res., 11, 393 (1987)