(1R,2R,4R,6R,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-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: 304671
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: [C@@]12(C(=C(C(=O)[C@@]3([C@@H]1CC[C@@]1([C@@]43[C@@H](C[C@H]1c1cocc1)O4)C)C)O)C(C(=O)C=C2)(C)C)C
• Canonical SMILES: OC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2[C@](C1=O)(C)[C@@]13O[C@@H]1C[C@H]([C@@]3(CC2)C)c1ccoc1
• InChI: InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1
• InChIKey: OQMUOVSEPOBWMK-BWLMZZBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,6R,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-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,10R,11R)-6-(furan-3-yl)-17-hydroxy-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: Cedrelone

Database IDs

• CAS Number: 1254-85-9

CALCULATED PROPERTIES

• Acid pKa: 8.433176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4511347
• LogD (pH = 7.4): 4.413173
• Log P: 4.4516406
• Molar Refractivity: 116.6013 cm^3
• Polarizability: 44.973717 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder