(1R,2R,4R,6R,7S,9S,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione

• ChemBase ID: 304593
• Molecular Formular: C26H30O6
• Molecular Mass: 438.5128
• Monoisotopic Mass: 438.20423868
• SMILES: [C@@]12(C(=C(C(=O)[C@@]3([C@@H]1[C@H](C[C@@]1([C@@]43[C@@H](C[C@H]1c1cocc1)O4)C)O)C)O)C(C(=O)C=C2)(C)C)C
• Canonical SMILES: O[C@H]1C[C@@]2(C)[C@@H](C[C@@H]3[C@@]2([C@]2([C@H]1[C@@]1(C)C=CC(=O)C(C1=C(C2=O)O)(C)C)C)O3)c1ccoc1
• InChI: InChI=1S/C26H30O6/c1-22(2)16(28)6-8-23(3)19-15(27)11-24(4)14(13-7-9-31-12-13)10-17-26(24,32-17)25(19,5)21(30)18(29)20(22)23/h6-9,12,14-15,17,19,27,29H,10-11H2,1-5H3/t14-,15-,17+,19+,23+,24-,25-,26+/m0/s1
• InChIKey: GXFXHNQBTKQCGX-SAUZOWKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,6R,7S,9S,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.0^2,^4.0^2,^7.0^1^1,^1^6]octadeca-12,16-diene-14,18-dione
• IUPAC Traditional name: (1R,2R,4R,6R,7S,9S,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.0^2,^4.0^2,^7.0^1^1,^1^6]octadeca-12,16-diene-14,18-dione
• Synonyms: 11β-Hydroxycedrelone

Database IDs

• CAS Number: 283174-18-5

CALCULATED PROPERTIES

• Acid pKa: 8.3758955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1422985
• LogD (pH = 7.4): 3.0992494
• Log P: 3.142876
• Molar Refractivity: 118.1938 cm^3
• Polarizability: 45.61707 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0