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

• ChemBase ID: 305247
• Molecular Formular: C28H40O6
• Molecular Mass: 472.6136
• Monoisotopic Mass: 472.282489
• SMILES: [C@H]1([C@H](c2c(c(c(c(c2O)C=O)O)C=O)O)CC(C)C)[C@]2([C@H]([C@@](CC1)(O)C)[C@@H]1[C@H](CC2)C1(C)C)C
• Canonical SMILES: O=Cc1c(O)c([C@@H]([C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@H]2[C@@H]3C2(C)C)(C)O)CC(C)C)c(c(c1O)C=O)O
• InChI: InChI=1S/C28H40O6/c1-14(2)11-15(20-23(32)16(12-29)22(31)17(13-30)24(20)33)18-8-10-28(6,34)25-21-19(26(21,3)4)7-9-27(18,25)5/h12-15,18-19,21,25,31-34H,7-11H2,1-6H3/t15-,18+,19+,21+,25-,27+,28-/m1/s1
• InChIKey: HWFSHYBHNVCQPE-XRTAJGAOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 327601-97-8

CALCULATED PROPERTIES

• Acid pKa: 6.6880765
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 7.607209
• LogD (pH = 7.4): 6.7277946
• Log P: 7.6344066
• Molar Refractivity: 133.181 cm^3
• Polarizability: 51.137608 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder