(1S,2R,7R,8R,9R,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,16]heptadeca-12(16),13-dien-8-yl benzoate

• ChemBase ID: 306323
• Molecular Formular: C27H34O5
• Molecular Mass: 438.55586
• Monoisotopic Mass: 438.24062419
• SMILES: C1CC([C@]2([C@](C1)([C@@H]1[C@@H]([C@H]([C@H]2OC(=O)c2ccccc2)O)[C@H](c2c(C1)occ2)C)C)O)(C)C
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C
• InChI: InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(28)23(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1
• InChIKey: YMUSGWGTHSRGHT-WVTZLOSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,7R,8R,9R,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-12(16),13-dien-8-yl benzoate
• IUPAC Traditional name: (1S,2R,7R,8R,9R,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-12(16),13-dien-8-yl benzoate
• Synonyms: Isovouacapenol C

Database IDs

• CAS Number: 455255-15-9

CALCULATED PROPERTIES

• Acid pKa: 13.015441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.922925
• LogD (pH = 7.4): 4.922924
• Log P: 4.922925
• Molar Refractivity: 120.9686 cm^3
• Polarizability: 47.731125 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder