(2R,5R,7S,11R,14R,15R)-2,6,6,15-tetramethyl-12-oxatetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-ene-5,14-diol

• ChemBase ID: 304389
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)(C1=C(CC2)[C@@H]2[C@](CC1)([C@H](CO2)O)C)C)(C)C)O
• Canonical SMILES: O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CCC1=C2CC[C@]2([C@@H]1OC[C@@H]2O)C)C
• InChI: InChI=1S/C20H32O3/c1-18(2)14-6-5-12-13(19(14,3)10-8-15(18)21)7-9-20(4)16(22)11-23-17(12)20/h14-17,21-22H,5-11H2,1-4H3/t14-,15-,16+,17-,19+,20-/m1/s1
• InChIKey: OJVSSCWLDLYDFI-WRPXMVFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,7S,11R,14R,15R)-2,6,6,15-tetramethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-ene-5,14-diol
• IUPAC Traditional name: (2R,5R,7S,11R,14R,15R)-2,6,6,15-tetramethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-ene-5,14-diol
• Synonyms: ent-14,16-Epoxy-8-pimarene-3,15-diol

Database IDs

• CAS Number: 1188281-98-2

CALCULATED PROPERTIES

• Acid pKa: 13.849236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.636136
• LogD (pH = 7.4): 2.636136
• Log P: 2.6361363
• Molar Refractivity: 90.81 cm^3
• Polarizability: 36.33819 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder