5-[(11S)-11-bromopentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-8-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 79880
• Molecular Formular: C17H17BrO4
• Molecular Mass: 365.21848
• Monoisotopic Mass: 364.03102102
• SMILES: O1C(=O)C(=C2C3C4C5CC3C3C2C(C53)[C@H]4Br)C(=O)OC1(C)C
• Canonical SMILES: Br[C@H]1C2C3C4C1C1C(=C5C(=O)OC(OC5=O)(C)C)C2C(C3)C41
• InChI: InChI=1S/C17H17BrO4/c1-17(2)21-15(19)13(16(20)22-17)11-8-4-3-5-7-6(4)10(11)12(7)14(18)9(5)8/h4-10,12,14H,3H2,1-2H3/t4?,5?,6?,7?,8?,9?,10?,12?,14-/m0/s1
• InChIKey: RJGIOBOOMIYNRD-YQOPBZRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(11S)-11-bromopentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-8-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-[(11S)-11-bromopentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-8-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-(11-bromopentacyclo[5.4.0.0~2,6~.0~3,10~.0~5,9~]undec-8-yliden)-2,2-dimethyl-1,3-dioxane-4,6-dione

Database IDs

• MDL Number: MFCD06796344
• PubChem SID: 162044643
• PubChem CID: 14919971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2116122
• LogD (pH = 7.4): 2.2116122
• Log P: 2.2116122
• Molar Refractivity: 80.4918 cm^3
• Polarizability: 31.815536 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true