(1R,2R,7S,10R,12R,13S,14R,16S,19R,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,17-dione

• ChemBase ID: 304397
• Molecular Formular: C26H32O8
• Molecular Mass: 472.52748
• Monoisotopic Mass: 472.20971798
• SMILES: [C@]123[C@@H](C[C@H]([C@@]4([C@@H]1CC[C@@]1([C@@]54[C@@H](C(=O)O[C@H]1c1cocc1)O5)C)C)O)C(O[C@H]2CC(=O)OC3)(C)C
• Canonical SMILES: O=C1OC[C@]23[C@H](C1)OC([C@@H]2C[C@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C
• InChI: InChI=1S/C26H32O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-17,19-20,27H,5,7,9-10,12H2,1-4H3/t14-,15-,16+,17-,19-,20+,23-,24-,25+,26+/m0/s1
• InChIKey: ZFIURKZEANVFML-FNTQHQORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7S,10R,12R,13S,14R,16S,19R,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docosane-5,17-dione
• IUPAC Traditional name: (1R,2R,7S,10R,12R,13S,14R,16S,19R,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docosane-5,17-dione
• Synonyms: Limonol

Database IDs

• CAS Number: 989-61-7

CALCULATED PROPERTIES

• Acid pKa: 14.592348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8936634
• LogD (pH = 7.4): 1.8936634
• Log P: 1.8936634
• Molar Refractivity: 115.5415 cm^3
• Polarizability: 46.992878 Å^3
• Polar Surface Area: 107.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0