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

• ChemBase ID: 303976
• Molecular Formular: C28H40O6
• Molecular Mass: 472.6136
• Monoisotopic Mass: 472.282489
• SMILES: [C@@H]12[C@H]([C@H]3[C@@H](CC[C@@]1(C)O)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)CC[C@@]2(C)O)CC(C)C
• InChI: InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1
• InChIKey: IBLPTYJTKWQCDX-NGLILROZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-decahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-octahydrocyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• Synonyms: Macrocarpal B

Database IDs

• CAS Number: 142698-60-0

CALCULATED PROPERTIES

• Acid pKa: 6.677257
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 7.6065416
• LogD (pH = 7.4): 6.7157545
• Log P: 7.6344066
• Molar Refractivity: 133.181 cm^3
• Polarizability: 51.137466 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0