(8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one

• ChemBase ID: 304708
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: C1=CC2=Cc3c(cc(c(c3)O)C)CC[C@H]2C(C1=O)(C)C
• Canonical SMILES: Oc1cc2C=C3C=CC(=O)C([C@@H]3CCc2cc1C)(C)C
• InChI: InChI=1S/C18H20O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h5,7-10,15,19H,4,6H2,1-3H3/t15-/m1/s1
• InChIKey: CGDLYSDMNSOBAM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.0^3,^8]pentadeca-1(11),2,4,12,14-pentaen-6-one
• IUPAC Traditional name: (8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.0^3,^8]pentadeca-1(11),2,4,12,14-pentaen-6-one
• Synonyms: Heudelotinone

Database IDs

• CAS Number: 133453-58-4

CALCULATED PROPERTIES

• Acid pKa: 10.068788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6740894
• LogD (pH = 7.4): 4.6731763
• Log P: 4.6741014
• Molar Refractivity: 83.3205 cm^3
• Polarizability: 31.092987 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder