(9R,9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one

• ChemBase ID: 306092
• Molecular Formular: C20H24O2
• Molecular Mass: 296.40336
• Monoisotopic Mass: 296.17763001
• SMILES: c12c(ccc3c1[C@](C(=O)C(=C3)C(C)C)([C@H](CC2)C(=C)C)O)C
• Canonical SMILES: CC(=C)[C@H]1CCc2c3[C@]1(O)C(=O)C(=Cc3ccc2C)C(C)C
• InChI: InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17-,20+/m1/s1
• InChIKey: DLCPEPBEODTUSV-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one
• IUPAC Traditional name: (9R,9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one
• Synonyms: Saprirearine

Database IDs

• CAS Number: 453518-30-4

CALCULATED PROPERTIES

• Acid pKa: 12.069904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0061054
• LogD (pH = 7.4): 5.0060964
• Log P: 5.0061054
• Molar Refractivity: 91.036 cm^3
• Polarizability: 34.79014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil