(2S)-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 304765
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: c1(c(c(c2c(c1C)C(=O)[C@@](C2)(CO)C)O)C)CCO
• Canonical SMILES: OCCc1c(C)c2c(c(c1C)O)C[C@@](C2=O)(C)CO
• InChI: InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3/t15-/m0/s1
• InChIKey: DKTHZTCRZGYKCV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2S)-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
• Synonyms: Hydroxypterosin A; Onitisin

Database IDs

• CAS Number: 53823-03-3

CALCULATED PROPERTIES

• Acid pKa: 9.586421
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.899339
• LogD (pH = 7.4): 1.8965724
• Log P: 1.8993744
• Molar Refractivity: 74.2101 cm^3
• Polarizability: 27.849897 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder