10,16-dihydroxy-6,6,19,19-tetramethyl-5,13,18-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3,9,11,14,16-hexaen-2-one

• ChemBase ID: 305458
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c12c(cc3c(c1CCC(O2)(C)C)c(=O)c1c(o3)cc(c2c1OC(CC2)(C)C)O)O
• Canonical SMILES: Oc1cc2oc3cc(O)c4c(c3c(=O)c2c2c1OC(C)(C)CC2)OC(CC4)(C)C
• InChI: InChI=1S/C23H24O6/c1-22(2)8-6-12-17-15(10-14(25)20(12)28-22)27-16-9-13(24)11-5-7-23(3,4)29-21(11)18(16)19(17)26/h9-10,24-25H,5-8H2,1-4H3
• InChIKey: NAONXHGSDQDBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,16-dihydroxy-6,6,19,19-tetramethyl-5,13,18-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1(22),3,9,11,14,16-hexaen-2-one
• IUPAC Traditional name: 10,16-dihydroxy-6,6,19,19-tetramethyl-5,13,18-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1(22),3,9,11,14,16-hexaen-2-one
• Synonyms: NPD; Isonormangostin

Database IDs

• CAS Number: 15404-80-5

CALCULATED PROPERTIES

• Acid pKa: 7.6018796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3969817
• LogD (pH = 7.4): 4.166211
• Log P: 4.400385
• Molar Refractivity: 107.6397 cm^3
• Polarizability: 41.371944 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder