7-{[(2E)-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 305659
• Molecular Formular: C22H28O5
• Molecular Mass: 372.45472
• Monoisotopic Mass: 372.193674
• SMILES: c1c(cc2c(c1)ccc(=O)o2)OC/C=C(/CC[C@@H]1C(OC(O1)(C)C)(C)C)\C
• Canonical SMILES: C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H]1OC(OC1(C)C)(C)C
• InChI: InChI=1S/C22H28O5/c1-15(6-10-19-21(2,3)27-22(4,5)26-19)12-13-24-17-9-7-16-8-11-20(23)25-18(16)14-17/h7-9,11-12,14,19H,6,10,13H2,1-5H3/b15-12+/t19-/m1/s1
• InChIKey: AECCGECAEDOGOS-LBKOFNPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2E)-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(2E)-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-en-1-yl]oxy}chromen-2-one
• Synonyms: Marmin acetonide

Database IDs

• CAS Number: 320624-68-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2086344
• LogD (pH = 7.4): 4.2086344
• Log P: 4.2086344
• Molar Refractivity: 105.4872 cm^3
• Polarizability: 40.72907 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder