5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 305226
• 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(=C)CC1)C[C@@H](CC2)C(C)(C)O)C
• Canonical SMILES: O=Cc1c(O)c([C@H]([C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)CC(C)C)c(c(c1O)C=O)O
• InChI: InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1
• InChIKey: OOAOETHJYYAVCC-GNLPDQNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• Synonyms: Macrocarpal H

Database IDs

• CAS Number: 179388-53-5

CALCULATED PROPERTIES

• Acid pKa: 6.688001
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 7.9474025
• LogD (pH = 7.4): 7.067909
• Log P: 7.974604
• Molar Refractivity: 135.016 cm^3
• Polarizability: 51.617847 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder