(9aS)-4-bromo-9a-butyl-7-hydroxy-2,3,9,9a-tetrahydro-1H-fluoren-3-one

• ChemBase ID: 5393
• Molecular Formular: C17H19BrO2
• Molecular Mass: 335.23556
• Monoisotopic Mass: 334.05684185
• SMILES: [C@]12(CCC(=O)C(=C1c1ccc(O)cc1C2)Br)CCCC
• Canonical SMILES: CCCC[C@]12CCC(=O)C(=C2c2c(C1)cc(cc2)O)Br
• InChI: InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
• InChIKey: FTEBGBCQCYMDPH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-4-bromo-9a-butyl-7-hydroxy-2,3,9,9a-tetrahydro-1H-fluoren-3-one
• IUPAC Traditional name: (9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
• Synonyms: (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one

Database IDs

• PubChem SID: 160968822; 99444228
• PubChem CID: 11987846

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.933884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7777514
• LogD (pH = 7.4): 4.7654653
• Log P: 4.77791
• Molar Refractivity: 84.7726 cm^3
• Polarizability: 32.20252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.1
• LOG S: -4.68
• Solubility (Water): 7.06e-03 g/l

DETAILS

DrugBank - DB07757

Drug information: experimental