[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
PubChem CID: 122177449
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| Compound Synonyms | CHEMBL3577073 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-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 | 5.2 |
| Molecular Formula | C31H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZRBVWLPCKNBQX-HSUYODJOSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.66 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.588 |
| Compound Name | [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-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 | 522.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.92629770526316 |
| Inchi | InChI=1S/C31H38O7/c1-19(2)27(33)38-26-25(37-28(34)22-12-8-7-9-13-22)30(5)20(3)11-10-14-23(30)29(4,31(26,6)35)16-15-21-17-24(32)36-18-21/h7-9,11-13,15-17,19,23,25-26,35H,10,14,18H2,1-6H3/b16-15+/t23-,25+,26+,29-,30+,31+/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)OC(=O)C(C)C)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