(1R,4S,4aS,5S,6S,8aR)-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalene-1,4,5-triol

• ChemBase ID: 304773
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C1C[C@]([C@H]2[C@@]([C@@H]1O)(C)CC[C@H]([C@@H]2O)C(C)C)(C)O
• Canonical SMILES: CC([C@@H]1CC[C@@]2([C@@H]([C@H]1O)[C@@](C)(O)CC[C@H]2O)C)C
• InChI: InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1
• InChIKey: SFPWDWLORNWKSK-DEPYFDJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,4aS,5S,6S,8aR)-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalene-1,4,5-triol
• IUPAC Traditional name: (1R,4S,4aS,5S,6S,8aR)-6-isopropyl-4,8a-dimethyl-octahydronaphthalene-1,4,5-triol
• Synonyms: 1,4,6-Eudesmanetriol; Mucrolidin

Database IDs

• CAS Number: 227471-20-7

CALCULATED PROPERTIES

• Acid pKa: 14.169221
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4593083
• LogD (pH = 7.4): 1.4593083
• Log P: 1.4593083
• Molar Refractivity: 71.5162 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