Secondary metabolite: (+)-Cochlearol B Summary Molecular formula: C21H24O3
SMILES: O=CC1=C[C@@]23[C@]4(CC1)[C@H](C3(C)C)CC[C@]4(C)Oc1c2cc(O)cc1 InChI: InChI=1S/C21H24O3/c1-18(2)17-7-8-19(3)20(17)9-6-13(12-22)11-21(18,20)15-10-14(23)4-5-16(15)24-19/h4-5,10-12,17,23H,6-9H2,1-3H3/t17-,19-,20+,21+/m0/s1 InChIKey: TXSOHFJAYYPXHN-MJUUVYJYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Benzopyrans
Sub class: 1-benzopyrans
Synonymous chemical names: (+)-Cochlearol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 324.42 Log P RDKit 4.14 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 21 Number of heavy atoms RDKit 24 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.19 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.57 Shape complexity RDKit 0.57 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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