2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid

• ChemBase ID: 201976
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H29NO6/c1-6-7-8-19(23(27)28)25-20(26)10-9-16-13(3)18-11-17-12(2)15(5)30-21(17)14(4)22(18)31-24(16)29/h11,19H,6-10H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: SLJZRWXCUCLUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid
• IUPAC Traditional name: 2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)hexanoic acid

Database IDs

• PubChem SID: 164257886
• PubChem CID: 3264653

CALCULATED PROPERTIES

• Acid pKa: 3.6072366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4194615
• LogD (pH = 7.4): 0.9673572
• Log P: 4.3078685
• Molar Refractivity: 116.1517 cm^3
• Polarizability: 45.51211 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds