Secondary metabolite: (-)-Applanatumol X Summary Molecular formula: C13H12O5
SMILES: Oc1ccc2c(c1)C(=O)[C@@H]1[C@H](O2)CC[C@H]1C(=O)O InChI: InChI=1S/C13H12O5/c14-6-1-3-9-8(5-6)12(15)11-7(13(16)17)2-4-10(11)18-9/h1,3,5,7,10-11,14H,2,4H2,(H,16,17)/t7-,10-,11+/m1/s1 InChIKey: UBUDHORULOYWEA-ONOSFVFSSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Benzopyrans
Sub class: 1-benzopyrans
Synonymous chemical names: (-)-applanatumol x
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 248.23 Log P RDKit 1.45 Topological polar surface area (Å2 ) RDKit 83.83 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 13 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.38 Shape complexity RDKit 0.38 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 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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