(1R,2S,7R,10R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione

• ChemBase ID: 305330
• Molecular Formular: C26H28O8
• Molecular Mass: 468.49572
• Monoisotopic Mass: 468.17841786
• SMILES: [C@@]123[C@@H](CC(=O)[C@@]4([C@@H]1CC[C@@]1([C@@]54[C@@H](C(=O)O[C@H]1c1cocc1)O5)C)C)C(O[C@@H]2OC(=O)C=C3)(C)C
• Canonical SMILES: O=C1C=C[C@@]23[C@@H](O1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C
• InChI: InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14-,15-,18-,19+,21-,23-,24-,25-,26+/m0/s1
• InChIKey: ZYPFSBYGJYBBBK-CUDNKCDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,7R,10R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docos-3-ene-5,12,17-trione
• IUPAC Traditional name: (1R,2S,7R,10R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docos-3-ene-5,12,17-trione
• Synonyms: Acidissimin; Jangomolide

Database IDs

• CAS Number: 93767-25-0

CALCULATED PROPERTIES

• Acid pKa: 17.284918
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3990276
• LogD (pH = 7.4): 3.3990276
• Log P: 3.3990276
• Molar Refractivity: 115.4809 cm^3
• Polarizability: 46.204937 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder