3-hydroxy-8,8-dimethyl-2-(propan-2-yl)-1,4,5,6,7,8-hexahydrophenanthrene-1,4-dione

• ChemBase ID: 306075
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: C1CC(c2c(C1)c1c(cc2)C(=O)C(=C(C1=O)O)C(C)C)(C)C
• Canonical SMILES: CC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C
• InChI: InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,21H,5-6,9H2,1-4H3
• InChIKey: BIDSIGUBHQOWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-8,8-dimethyl-2-(propan-2-yl)-1,4,5,6,7,8-hexahydrophenanthrene-1,4-dione
• IUPAC Traditional name: 3-hydroxy-2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
• Synonyms: Deoxyneocryptotanshinone

Database IDs

• CAS Number: 27468-20-8

CALCULATED PROPERTIES

• Acid pKa: 5.9396224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.007544
• LogD (pH = 7.4): 2.670639
• Log P: 4.142119
• Molar Refractivity: 88.1632 cm^3
• Polarizability: 33.131863 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 97.5