(2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 305568
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: c1(c(cc2c(c1C)C(=O)[C@@]([C@@H]2O)(C)CO)C)CCO
• Canonical SMILES: OCCc1c(C)cc2c(c1C)C(=O)[C@@]([C@@H]2O)(C)CO
• InChI: InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-,15+/m1/s1
• InChIKey: OOAFRMHKOSBPID-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
• Synonyms: Epipterosin L

Database IDs

• CAS Number: 52611-75-3

CALCULATED PROPERTIES

• Acid pKa: 13.613484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.128036
• LogD (pH = 7.4): 1.1280358
• Log P: 1.128036
• Molar Refractivity: 73.5907 cm^3
• Polarizability: 27.860228 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder