5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 305199
• Molecular Formular: C28H40O6
• Molecular Mass: 472.6136
• Monoisotopic Mass: 472.282489
• SMILES: [C@H]12C(=C[C@@H](CC[C@H]1C)C(C)(C)O)[C@@](CC2)(C)[C@H](c1c(c(c(c(c1O)C=O)O)C=O)O)CC(C)C
• Canonical SMILES: O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@H]2C1=C[C@@H](CC[C@H]2C)C(O)(C)C)CC(C)C
• InChI: InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22+,28+/m1/s1
• InChIKey: VUKIJLQDSQXHDI-HTBABXNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• Synonyms: Macrocarpal D

Database IDs

• CAS Number: 142647-71-0

CALCULATED PROPERTIES

• Acid pKa: 6.6616077
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 7.887812
• LogD (pH = 7.4): 6.9804273
• Log P: 7.9166703
• Molar Refractivity: 136.0885 cm^3
• Polarizability: 51.61751 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder