(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 306369
• Molecular Formular: C29H36O6
• Molecular Mass: 480.59254
• Monoisotopic Mass: 480.25118887
• SMILES: C1=C(C(=O)[C@@]2([C@@H]([C@@H]3[C@@](CC[C@H]4[C@@H]1C4(C)C)(O3)C)[C@H]([C@H](C2)C)O)OC(=O)/C=C/c1ccccc1)CO
• Canonical SMILES: OCC1=C[C@@H]2[C@@H](C2(C)C)CC[C@@]2([C@@H]([C@@H]3[C@](C1=O)(OC(=O)/C=C/c1ccccc1)C[C@@H]([C@@H]3O)C)O2)C
• InChI: InChI=1S/C29H36O6/c1-17-15-29(34-22(31)11-10-18-8-6-5-7-9-18)23(24(17)32)26-28(4,35-26)13-12-20-21(27(20,2)3)14-19(16-30)25(29)33/h5-11,14,17,20-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,19-14+/t17-,20-,21+,23+,24-,26+,28+,29+/m0/s1
• InChIKey: ZLHWPIKKGZWBKR-JARHKAFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.0^2,^4.0^7,^9]hexadec-10-en-13-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.0^2,^4.0^7,^9]hexadec-10-en-13-yl (2E)-3-phenylprop-2-enoate
• Synonyms: Jolkinol A

Database IDs

• CAS Number: 62820-11-5

CALCULATED PROPERTIES

• Acid pKa: 14.370971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3573585
• LogD (pH = 7.4): 4.3573585
• Log P: 4.3573585
• Molar Refractivity: 133.0024 cm^3
• Polarizability: 52.134 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder