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

• ChemBase ID: 219263
• Molecular Formular: C22H27NO7S
• Molecular Mass: 449.51728
• Monoisotopic Mass: 449.15082321
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)CSC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H27NO7S/c1-11-13(8-17(24)23-14(10-31-5)20(25)26)21(27)29-19-12-6-7-22(2,3)30-15(12)9-16(28-4)18(11)19/h9,14H,6-8,10H2,1-5H3,(H,23,24)(H,25,26)/t14-/m0/s1
• InChIKey: RGEWPFJMSSEWIA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275173
• PubChem CID: 16409177

CALCULATED PROPERTIES

• Acid pKa: 3.1438355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.038068764
• LogD (pH = 7.4): -1.0868711
• Log P: 2.3679402
• Molar Refractivity: 116.0228 cm^3
• Polarizability: 45.05504 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