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

• ChemBase ID: 216151
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C20H23NO6/c1-10-13-7-12-5-6-20(3,4)27-15(12)9-16(13)26-19(25)14(10)8-17(22)21-11(2)18(23)24/h7,9,11H,5-6,8H2,1-4H3,(H,21,22)(H,23,24)/t11-/m0/s1
• InChIKey: JXPDRYDJIBCYMN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272061
• PubChem CID: 8015881

CALCULATED PROPERTIES

• Acid pKa: 3.2950997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09745559
• LogD (pH = 7.4): -1.3370839
• Log P: 2.0900502
• Molar Refractivity: 97.1823 cm^3
• Polarizability: 37.610397 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