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

• ChemBase ID: 217863
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)NCC(=O)O)OC(CC1)(C)C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)Cc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C26H27NO7/c1-15-18(11-16-7-5-4-6-8-16)25(31)33-24-17-9-10-26(2,3)34-19(17)12-20(23(15)24)32-14-21(28)27-13-22(29)30/h4-8,12H,9-11,13-14H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: FWMDSJSONAATOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273773
• PubChem CID: 16407854

CALCULATED PROPERTIES

• Acid pKa: 2.8278399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.67904514
• LogD (pH = 7.4): -0.19615541
• Log P: 3.2956438
• Molar Refractivity: 123.6658 cm^3
• Polarizability: 47.85842 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds