10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one

• ChemBase ID: 305459
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c12c(cc3c(c1CCC(O2)(C)C)c(=O)c1c(o3)cc2c(c1O)CCC(O2)(C)C)O
• Canonical SMILES: Oc1cc2oc3cc4OC(C)(C)CCc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O
• InChI: InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
• InChIKey: QFURCBFEIGTKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
• IUPAC Traditional name: 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
• Synonyms: NPD; BR-Xanthone A

Database IDs

• CAS Number: 112649-48-6

CALCULATED PROPERTIES

• Acid pKa: 7.8950906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.048652
• LogD (pH = 7.4): 4.9260178
• Log P: 5.050385
• Molar Refractivity: 107.6397 cm^3
• Polarizability: 41.37191 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder