(10R,11R)-6,6,10,11-tetramethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylene-2,12-dione

• ChemBase ID: 305769
• Molecular Formular: C22H24O5
• Molecular Mass: 368.42296
• Monoisotopic Mass: 368.16237387
• SMILES: c12c3c(c4c(c1OC(C=C2)(C)C)c(cc(=O)o4)CCC)C(=O)[C@@H]([C@H](O3)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2C(=O)[C@@H]([C@H](O1)C)C
• InChI: InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12-/m1/s1
• InChIKey: HQVBDUZROQMWRN-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11R)-6,6,10,11-tetramethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylene-2,12-dione
• IUPAC Traditional name: (10R,11R)-6,6,10,11-tetramethyl-4-propyl-10,11-dihydro-1,5,9-trioxatriphenylene-2,12-dione
• Synonyms: 12-Oxocalanolide A

Database IDs

• CAS Number: 161753-49-7

CALCULATED PROPERTIES

• Acid pKa: 14.721744
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1703944
• LogD (pH = 7.4): 4.1703944
• Log P: 4.1703944
• Molar Refractivity: 103.4256 cm^3
• Polarizability: 39.426662 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder