methyl 2-[2-({3-benzyl-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate

• ChemBase ID: 224849
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)NCC(=O)OC)OC(CC1)(C)C)C
• Canonical SMILES: COC(=O)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C27H29NO7/c1-16-19(12-17-8-6-5-7-9-17)26(31)34-25-18-10-11-27(2,3)35-20(18)13-21(24(16)25)33-15-22(29)28-14-23(30)32-4/h5-9,13H,10-12,14-15H2,1-4H3,(H,28,29)
• InChIKey: TYEJYEYCHMWDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({3-benzyl-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate
• IUPAC Traditional name: methyl 2-[2-({3-benzyl-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate

Database IDs

• PubChem SID: 164280759
• PubChem CID: 52905374

CALCULATED PROPERTIES

• Acid pKa: 11.807092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4415376
• LogD (pH = 7.4): 3.4415228
• Log P: 3.4415379
• Molar Refractivity: 128.4349 cm^3
• Polarizability: 49.941425 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds