(2S)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)propyl 4-methoxybenzoate

• ChemBase ID: 220377
• Molecular Formular: C29H33NO8
• Molecular Mass: 523.57422
• Monoisotopic Mass: 523.22061702
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](COC(=O)c1ccc(cc1)OC)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N[C@H](COC(=O)c1ccc(cc1)OC)C)c(=O)o2
• InChI: InChI=1S/C29H33NO8/c1-16(15-36-27(32)18-7-9-19(34-5)10-8-18)30-24(31)13-21-17(2)25-23(35-6)14-22-20(26(25)37-28(21)33)11-12-29(3,4)38-22/h7-10,14,16H,11-13,15H2,1-6H3,(H,30,31)/t16-/m0/s1
• InChIKey: ZKMITSFVTQIBRU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)propyl 4-methoxybenzoate
• IUPAC Traditional name: (2S)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)propyl 4-methoxybenzoate

Database IDs

• PubChem SID: 164276287
• PubChem CID: 17572193

CALCULATED PROPERTIES

• Acid pKa: 14.369119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.949733
• LogD (pH = 7.4): 3.949733
• Log P: 3.949733
• Molar Refractivity: 140.0633 cm^3
• Polarizability: 54.286495 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds