(1S,3aR,4R,7S,8R,8aR)-1,4-dimethyl-7-(propan-2-yl)-decahydroazulene-1,4,8-triol

• ChemBase ID: 305286
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: [C@@H]12[C@H]([C@@H]([C@@H](CC[C@@]1(C)O)C(C)C)O)[C@@](CC2)(C)O
• Canonical SMILES: CC([C@@H]1CC[C@@]([C@H]2[C@H]([C@@H]1O)[C@@](C)(O)CC2)(C)O)C
• InChI: InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+,15-/m0/s1
• InChIKey: CXQOZINRAFPQEX-QFEQQRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aR,4R,7S,8R,8aR)-1,4-dimethyl-7-(propan-2-yl)-decahydroazulene-1,4,8-triol
• IUPAC Traditional name: (1S,3aR,4R,7S,8R,8aR)-7-isopropyl-1,4-dimethyl-octahydroazulene-1,4,8-triol
• Synonyms: 4,6,10-Guaianetriol; Teuclatriol

Database IDs

• CAS Number: 152110-17-3

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.199548
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3618841
• LogD (pH = 7.4): 1.3618841
• Log P: 1.3618841
• Molar Refractivity: 71.7563 cm^3
• Polarizability: 28.7586 Å^3
• Polar Surface Area: 60.69 Å^2

PROPERTIES

Physical Property

• Apperance: Oil