[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
PubChem CID: 122177455
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| Compound Synonyms | CHEMBL3577081 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLMMDOWRUHAJIA-VGEMKEAXSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.319 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.993 |
| Compound Name | [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.693136854545456 |
| Inchi | InChI=1S/C27H32O6/c1-17-9-8-12-20-25(2,14-13-18-15-21(28)32-16-18)27(4,31)22(29)23(26(17,20)3)33-24(30)19-10-6-5-7-11-19/h5-7,9-11,13-15,20,22-23,29,31H,8,12,16H2,1-4H3/b14-13+/t20-,22+,23+,25-,26+,27+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)O)OC(=O)C4=CC=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients