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

• ChemBase ID: 59769
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C18H20O5/c1-10-12(4-5-16(19)20)17(21)22-15-9-14-11(8-13(10)15)6-7-18(2,3)23-14/h8-9H,4-7H2,1-3H3,(H,19,20)
• InChIKey: MMDLQMJKZVOBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09843233
• PubChem SID: 162064532
• PubChem CID: 16409540

CALCULATED PROPERTIES

• Acid pKa: 3.691641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2642556
• LogD (pH = 7.4): -0.23768388
• Log P: 3.071138
• Molar Refractivity: 84.4859 cm^3
• Polarizability: 32.679237 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds