Secondary metabolite: (-)-(2S,3S,4S,6S,7S)-tremul-1(10)-ene-4,11,12-triol Summary Molecular formula: C15H26O3
SMILES: OC[C@H]1[C@@H](CO)[C@@H](O)C[C@@H]([C@H]2C1=CC(C2)(C)C)C InChI: InChI=1S/C15H26O3/c1-9-4-14(18)13(8-17)12(7-16)11-6-15(2,3)5-10(9)11/h6,9-10,12-14,16-18H,4-5,7-8H2,1-3H3/t9-,10-,12+,13+,14-/m0/s1 InChIKey: ICVPRJWKJDJJOV-YRASXDPISA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Alcohols and polyols
Synonymous chemical names: (-)-(2s,3s,4s,6s,7s)-tremul-1(10)-ene-4,11,12-triol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 254.37 Log P RDKit 1.58 Topological polar surface area (Å2 ) RDKit 60.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.87 Shape complexity RDKit 0.87 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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