(1R,4E,8E,11S,19S)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-14,16-dicarbaldehyde

• ChemBase ID: 306086
• Molecular Formular: C30H34O5
• Molecular Mass: 474.58796
• Monoisotopic Mass: 474.24062419
• SMILES: [C@H]1(c2ccccc2)c2c(O[C@@]3([C@@H]1CCC(=CCC(C=CC3)(C)C)C)C)c(c(c(c2O)C=O)O)C=O
• Canonical SMILES: O=Cc1c2O[C@@]3(C)CC=CC(C)(C)CC=C(CC[C@@H]3[C@H](c2c(c(c1O)C=O)O)c1ccccc1)C
• InChI: InChI=1S/C30H34O5/c1-19-11-12-23-24(20-9-6-5-7-10-20)25-27(34)21(17-31)26(33)22(18-32)28(25)35-30(23,4)15-8-14-29(2,3)16-13-19/h5-10,13-14,17-18,23-24,33-34H,11-12,15-16H2,1-4H3/b14-8+,19-13+/t23-,24-,30+/m1/s1
• InChIKey: SCJBVAONMYLOHE-LUGVMUTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4E,8E,11S,19S)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.0^1^3,^1^8]nonadeca-4,8,13(18),14,16-pentaene-14,16-dicarbaldehyde
• IUPAC Traditional name: (1R,4E,8E,11S,19S)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.0^1^3,^1^8]nonadeca-4,8,13(18),14,16-pentaene-14,16-dicarbaldehyde
• Synonyms: Guajadial B

Database IDs

• CAS Number: 1414455-03-0

CALCULATED PROPERTIES

• Acid pKa: 6.722895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 8.35858
• LogD (pH = 7.4): 7.5928235
• Log P: 8.383646
• Molar Refractivity: 141.6005 cm^3
• Polarizability: 53.04769 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder