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

• ChemBase ID: 186025
• Molecular Formular: C25H28O8
• Molecular Mass: 456.48502
• Monoisotopic Mass: 456.17841786
• SMILES: C1(=O)c2c(cc(cc2O)OCc2oc(C(=O)OC)cc2)/C=C/CCCC(=O)CCC[C@H](O1)C
• Canonical SMILES: COC(=O)c1ccc(o1)COc1cc2/C=C/CCCC(=O)CCC[C@H](OC(=O)c2c(c1)O)C
• InChI: InChI=1S/C25H28O8/c1-16-7-6-10-18(26)9-5-3-4-8-17-13-20(14-21(27)23(17)25(29)32-16)31-15-19-11-12-22(33-19)24(28)30-2/h4,8,11-14,16,27H,3,5-7,9-10,15H2,1-2H3/b8-4+/t16-/m1/s1
• InChIKey: ZKYHKTULGJJUMU-KZJSRBBCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241935
• PubChem CID: 16396447

CALCULATED PROPERTIES

• Acid pKa: 9.580127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.228222
• LogD (pH = 7.4): 5.2254224
• Log P: 5.2282577
• Molar Refractivity: 121.7281 cm^3
• Polarizability: 46.412384 Å^3
• Polar Surface Area: 112.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds