(1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalene-1,4,6-triol

• ChemBase ID: 304789
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C1C[C@]([C@H]2[C@@]([C@@H]1O)(C)CC[C@](C2)(C(C)C)O)(C)O
• Canonical SMILES: CC([C@]1(O)CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C)C
• InChI: InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
• InChIKey: HZQODNRPUJAVLV-ZSAUSMIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalene-1,4,6-triol
• IUPAC Traditional name: (1R,4S,4aR,6S,8aR)-6-isopropyl-4,8a-dimethyl-hexahydro-1H-naphthalene-1,4,6-triol
• Synonyms: 1,4,7-Eudesmanetriol

Database IDs

• CAS Number: 145400-02-8

CALCULATED PROPERTIES

• Acid pKa: 14.183379
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4892629
• LogD (pH = 7.4): 1.4892628
• Log P: 1.4892629
• Molar Refractivity: 71.6276 cm^3
• Polarizability: 28.7586 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0