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

• ChemBase ID: 219886
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-13(4-5-17(22)21-10-18(23)24)19(25)26-16-9-15-12(8-14(11)16)6-7-20(2,3)27-15/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: SFDKDSAXUQBGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275796
• PubChem CID: 17571762

CALCULATED PROPERTIES

• Acid pKa: 3.3948457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12666245
• LogD (pH = 7.4): -1.4383616
• Log P: 1.9658546
• Molar Refractivity: 97.2894 cm^3
• Polarizability: 37.61049 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds