5-hydroxy-3,4,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 208900
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c12c(c(c(c(=O)o1)C)C)c(cc1c2CCC(O1)(C)C)O
• Canonical SMILES: O=c1oc2c3CCC(Oc3cc(c2c(c1C)C)O)(C)C
• InChI: InChI=1S/C16H18O4/c1-8-9(2)15(18)19-14-10-5-6-16(3,4)20-12(10)7-11(17)13(8)14/h7,17H,5-6H2,1-4H3
• InChIKey: QPHGFQSZKMEASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,4,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-hydroxy-3,4,8,8-tetramethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164264810
• PubChem CID: 5582495

CALCULATED PROPERTIES

• Acid pKa: 7.927579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.197068
• LogD (pH = 7.4): 3.086646
• Log P: 3.198677
• Molar Refractivity: 75.5994 cm^3
• Polarizability: 29.07176 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds