2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)acetic acid

• ChemBase ID: 208598
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-10-12-6-11-4-5-19(2,3)26-14(11)8-15(12)25-18(24)13(10)7-16(21)20-9-17(22)23/h6,8H,4-5,7,9H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: HHYDWBXMJDQMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164264508
• PubChem CID: 1784749

CALCULATED PROPERTIES

• Acid pKa: 3.2462578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7124435
• LogD (pH = 7.4): -1.915655
• Log P: 1.521286
• Molar Refractivity: 92.6884 cm^3
• Polarizability: 35.779987 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds