(2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0?,?]trideca-1(13),6,9,11-tetraene-3,5-dione

• ChemBase ID: 111535
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3[C@@]2(C)C1=O
• Canonical SMILES: CC(=O)C1C(=O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
• InChI: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1
• InChIKey: CUCUKLJLRRAKFN-MCEAHNFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0?,?]trideca-1(13),6,9,11-tetraene-3,5-dione; (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),6,10,12-tetraene-3,5-dione
• IUPAC Traditional name: (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0?,?]trideca-1(13),6,9,11-tetraene-3,5-dione; (2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),6,10,12-tetraene-3,5-dione
• Synonyms: D-USNIC ACID (+490); (9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione

Database IDs

• CAS Number: 7562-61-0
• PubChem SID: 162089688
• PubChem CID: 461310

CALCULATED PROPERTIES

• Acid pKa: 3.531842
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.65345263
• LogD (pH = 7.4): 0.07114471
• Log P: 2.3895414
• Molar Refractivity: 88.5472 cm^3
• Polarizability: 32.931072 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Enol 100%
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05219727

MP Biomedicals Rare Chemical collection