(2S,4aR,8aS)-5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4a,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-1-benzopyran-7-one

• ChemBase ID: 305634
• Molecular Formular: C15H24O4
• Molecular Mass: 268.34866
• Monoisotopic Mass: 268.16745925
• SMILES: C1C(=O)C(=C([C@@]2([C@H]1O[C@@H](CC2)C(C)(C)O)C)CO)C
• Canonical SMILES: OCC1=C(C)C(=O)C[C@H]2[C@]1(C)CC[C@H](O2)C(O)(C)C
• InChI: InChI=1S/C15H24O4/c1-9-10(8-16)15(4)6-5-12(14(2,3)18)19-13(15)7-11(9)17/h12-13,16,18H,5-8H2,1-4H3/t12-,13-,15+/m0/s1
• InChIKey: KBIRHVMHIUPTDU-KCQAQPDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,8aS)-5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4a,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-1-benzopyran-7-one
• IUPAC Traditional name: (2S,4aR,8aS)-5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4a,6-dimethyl-3,4,8,8a-tetrahydro-2H-1-benzopyran-7-one
• Synonyms: BBP02194

CALCULATED PROPERTIES

• Acid pKa: 14.2548485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0373
• LogD (pH = 7.4): 1.0373
• Log P: 1.0373
• Molar Refractivity: 72.7798 cm^3
• Polarizability: 28.67894 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil