(1S,12S,13R)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,5,8,10,14(19),15,17-heptaen-12-yl acetate

• ChemBase ID: 305958
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c12ccc3c(c1cco2)O[C@H]1[C@@H]([C@@H]3OC(=O)C)c2c(OC1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)OC[C@@H]1[C@H]2[C@H](OC(=O)C)c2c(O1)c1ccoc1cc2
• InChI: InChI=1S/C22H20O7/c1-11(23)28-22-13-4-5-15-12(6-7-26-15)21(13)29-19-10-27-16-9-18(25-3)17(24-2)8-14(16)20(19)22/h4-9,19-20,22H,10H2,1-3H3/t19-,20+,22-/m1/s1
• InChIKey: DUWADQUXPNOAOS-RZUBCFFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,13R)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3,5,8,10,14(19),15,17-heptaen-12-yl acetate
• IUPAC Traditional name: (1S,12S,13R)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3,5,8,10,14(19),15,17-heptaen-12-yl acetate
• Synonyms: 12-Deoxo-12α-acetoxyelliptone

Database IDs

• CAS Number: 150226-21-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6250312
• LogD (pH = 7.4): 2.6250312
• Log P: 2.6250312
• Molar Refractivity: 101.4985 cm^3
• Polarizability: 41.056515 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder