(9R)-9-hydroxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 204438
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12c3oc(=O)ccc3ccc1OC([C@@H](C2)O)(C)C
• Canonical SMILES: O=c1ccc2c(o1)c1C[C@@H](O)C(Oc1cc2)(C)C
• InChI: InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1
• InChIKey: UJSHBYQGQRPVNO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-9-hydroxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: (9R)-9-hydroxy-8,8-dimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164260348
• PubChem CID: 759302

CALCULATED PROPERTIES

• Acid pKa: 13.75199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7323936
• LogD (pH = 7.4): 1.7323934
• Log P: 1.7323936
• Molar Refractivity: 66.3409 cm^3
• Polarizability: 25.411802 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds