(2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

• ChemBase ID: 128440
• Molecular Formular: C16H20O6
• Molecular Mass: 308.3264
• Monoisotopic Mass: 308.12598836
• SMILES: O=C1O[C@H]2[C@H](O[C@@H](CCC)C2)c2c1c(O)c(OC)c(OC)c2
• Canonical SMILES: CCC[C@H]1C[C@@H]2[C@H](O1)c1cc(OC)c(c(c1C(=O)O2)O)OC
• InChI: InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
• InChIKey: VAYQNUBOZLPGDH-OLXJLDBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-8-one
• IUPAC Traditional name: monocerin
• Synonyms: Monocerin

Database IDs

• PubChem SID: 162222747
• PubChem CID: 92267
• CHEMBL: 488513
• Chemspider ID: 83301
• Wikipedia Title: Monocerin

CALCULATED PROPERTIES

• Acid pKa: 10.098874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9036908
• LogD (pH = 7.4): 2.9028418
• Log P: 2.9037018
• Molar Refractivity: 78.3693 cm^3
• Polarizability: 30.744339 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true