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

• ChemBase ID: 219268
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC(=O)O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC(=O)O)c(=O)o2
• InChI: InChI=1S/C20H23NO7/c1-10-12(7-15(22)21-9-16(23)24)19(25)27-18-11-5-6-20(2,3)28-13(11)8-14(26-4)17(10)18/h8H,5-7,9H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: HNLUJULFRJWFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275178
• PubChem CID: 16409181

CALCULATED PROPERTIES

• Acid pKa: 3.0058994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0935837
• LogD (pH = 7.4): -2.110273
• Log P: 1.3636147
• Molar Refractivity: 99.1516 cm^3
• Polarizability: 38.33111 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds