(2R,5R,6S,7R,8R,10R)-10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol

• ChemBase ID: 305954
• Molecular Formular: C15H26O3
• Molecular Mass: 254.36514
• Monoisotopic Mass: 254.18819469
• SMILES: [C@H]1([C@H]([C@@]2([C@@H](C[C@H]1O)CO)C[C@@H](CC2)C(=C)C)C)O
• Canonical SMILES: OC[C@@H]1C[C@@H](O)[C@@H]([C@H]([C@]21CC[C@H](C2)C(=C)C)C)O
• InChI: InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,15+/m1/s1
• InChIKey: NPIIWZCGVADPIE-KYFQHEKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,6S,7R,8R,10R)-10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol
• IUPAC Traditional name: (2R,5R,6S,7R,8R,10R)-10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol
• Synonyms: 10-epi-3β-Hydroxy-15-dihydrolubimin; 15-Dihydroepioxylubimin

Database IDs

• CAS Number: 129214-59-1

CALCULATED PROPERTIES

• Acid pKa: 13.746375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1824956
• LogD (pH = 7.4): 1.1824954
• Log P: 1.1824956
• Molar Refractivity: 71.4081 cm^3
• Polarizability: 28.515842 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder