5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 303977
• Molecular Formular: C28H38O5
• Molecular Mass: 454.59832
• Monoisotopic Mass: 454.27192432
• SMILES: [C@@H]12[C@H]([C@H]3[C@@H](CCC1=C)C3(C)C)[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]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C)CC(C)C
• InChI: InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1
• InChIKey: IEWHEHWXBLPFER-HUCVFKCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• Synonyms: Macrocarpal G; Macrocarpal C

Database IDs

• CAS Number: 142628-53-3

CALCULATED PROPERTIES

• Acid pKa: 6.677218
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 8.574101
• LogD (pH = 7.4): 7.6832724
• Log P: 8.601968
• Molar Refractivity: 131.2764 cm^3
• Polarizability: 50.263073 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder