4-methoxyphenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

• ChemBase ID: 186444
• Molecular Formular: C19H24O8
• Molecular Mass: 380.38906
• Monoisotopic Mass: 380.14711773
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1ccc(cc1)OC)OC(O2)(C)C
• Canonical SMILES: COc1ccc(cc1)OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C19H24O8/c1-18(2)24-12-13(25-18)15-17(27-19(3,4)26-15)23-14(12)16(20)22-11-8-6-10(21-5)7-9-11/h6-9,12-15,17H,1-5H3/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: GHHPMAGXKBKNMY-RUCLQGLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyphenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxylate
• IUPAC Traditional name: 4-methoxyphenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxylate

Database IDs

• PubChem SID: 164242354
• PubChem CID: 11863733

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4387658
• LogD (pH = 7.4): 2.4387658
• Log P: 2.4387658
• Molar Refractivity: 91.2147 cm^3
• Polarizability: 37.09813 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds