methyl 4-({[(3S)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)benzoate

• ChemBase ID: 207698
• Molecular Formular: C27H30O7
• Molecular Mass: 466.5229
• Monoisotopic Mass: 466.1991533
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccc(C(=O)OC)cc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@@H](OC2=O)C
• InChI: InChI=1S/C27H30O7/c1-18-7-6-10-22(28)9-5-3-4-8-21-15-23(16-24(29)25(21)27(31)34-18)33-17-19-11-13-20(14-12-19)26(30)32-2/h4,8,11-16,18,29H,3,5-7,9-10,17H2,1-2H3/b8-4+/t18-/m0/s1
• InChIKey: AVRSAONDHMUSDF-PYJQOMOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(3S)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(3S)-16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164263608
• PubChem CID: 16401900

CALCULATED PROPERTIES

• Acid pKa: 9.582851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.247974
• LogD (pH = 7.4): 6.245192
• Log P: 6.2480097
• Molar Refractivity: 129.4597 cm^3
• Polarizability: 49.485775 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds