(7R)-7-bromo-6-methylpentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-one

• ChemBase ID: 84956
• Molecular Formular: C12H13BrO
• Molecular Mass: 253.13502
• Monoisotopic Mass: 252.01497704
• SMILES: O=C1C2C3(C4C1C1C2C([C@H]3Br)C4C1)C
• Canonical SMILES: O=C1C2C3C4C1C1(C2C(C3)C4[C@H]1Br)C
• InChI: InChI=1S/C12H13BrO/c1-12-8-4-2-3-5(6(4)11(12)13)9(12)10(14)7(3)8/h3-9,11H,2H2,1H3/t3?,4?,5?,6?,7?,8?,9?,11-,12?/m1/s1
• InChIKey: DYJXAYHLFCEUAR-LQVCCXMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-7-bromo-6-methylpentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-one
• IUPAC Traditional name: (7R)-7-bromo-6-methylpentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-one
• Synonyms: 7-bromo-6-methylpentacyclo[6.3.0.0~2,6~.0~3,10~.0~5,9~]undecan-4-one

Database IDs

• MDL Number: MFCD06796367
• PubChem SID: 162072072
• PubChem CID: 71299496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7949487
• LogD (pH = 7.4): 1.7949487
• Log P: 1.7949487
• Molar Refractivity: 55.6243 cm^3
• Polarizability: 22.010517 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true