(1S,2S,10S)-2,5,6,14-tetramethyl-15,18-dioxapentacyclo[8.7.1.01,10.02,7.012,16]octadeca-5,7,12(16),13-tetraene-9,11,17-trione
PubChem CID: 145957587
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| Compound Synonyms | CHEMBL4159028 |
|---|---|
| Topological Polar Surface Area | 76.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,10S)-2,5,6,14-tetramethyl-15,18-dioxapentacyclo[8.7.1.01,10.02,7.012,16]octadeca-5,7,12(16),13-tetraene-9,11,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLIPDHWCMPMFJA-UFYCRDLUSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.222 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.087 |
| Compound Name | (1S,2S,10S)-2,5,6,14-tetramethyl-15,18-dioxapentacyclo[8.7.1.01,10.02,7.012,16]octadeca-5,7,12(16),13-tetraene-9,11,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2954258000000007 |
| Inchi | InChI=1S/C20H18O5/c1-9-5-6-18(4)13(11(9)3)8-14(21)19-16(22)12-7-10(2)24-15(12)17(23)20(18,19)25-19/h7-8H,5-6H2,1-4H3/t18-,19-,20-/m0/s1 |
| Smiles | CC1=C(C2=CC(=O)[C@]34C(=O)C5=C(C(=O)[C@@]3([C@]2(CC1)C)O4)OC(=C5)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients