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

• ChemBase ID: 219302
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(C(=O)O)CCCC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H31NO7/c1-6-7-8-16(22(27)28)25-19(26)11-15-13(2)20-18(30-5)12-17-14(21(20)31-23(15)29)9-10-24(3,4)32-17/h12,16H,6-11H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: ODDQNGJUGWYGSP-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)hexanoic acid
• IUPAC Traditional name: 2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)hexanoic acid

Database IDs

• PubChem SID: 164275212
• PubChem CID: 16409212

CALCULATED PROPERTIES

• Acid pKa: 3.3064065
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1672622
• LogD (pH = 7.4): -0.08069799
• Log P: 3.3440387
• Molar Refractivity: 117.3715 cm^3
• Polarizability: 45.6524 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds