Secondary metabolite: (+)-(1R,6S,7S)-tremul-2-ene-12(11)-lactone Summary Molecular formula: C15H22O3
SMILES: C[C@H]1CCC2=C([C@@]3([C@H]1CC(C3)(C)C)O)COC2=O InChI: InChI=1S/C15H22O3/c1-9-4-5-10-12(7-18-13(10)16)15(17)8-14(2,3)6-11(9)15/h9,11,17H,4-8H2,1-3H3/t9-,11-,15+/m0/s1 InChIKey: VNDGSRHWEWETAM-CCUNJIBTSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: (+)-(1r,6s,7s)-tremul-2-ene-12(11)-lactone
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 250.34 Log P RDKit 2.44 Topological polar surface area (Å2 ) RDKit 46.53 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 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 3 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 0 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 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 3
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