(2S,3R,6aS,7R,10aR)-3-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione
PubChem CID: 101804595
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| Compound Synonyms | CHEMBL4213396 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,6aS,7R,10aR)-3-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCRHGEOBXMVLID-BINAMKIQSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.195 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.746 |
| Compound Name | (2S,3R,6aS,7R,10aR)-3-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4875358 |
| Inchi | InChI=1S/C20H24O3/c1-9(2)13-7-6-10(3)15-14(13)8-11(4)18(21)17-16(15)19(22)12(5)20(17)23/h8,12-15,20,23H,1,3,6-7H2,2,4-5H3/t12-,13+,14+,15+,20-/m1/s1 |
| Smiles | C[C@H]1[C@H](C2=C(C1=O)[C@@H]3[C@@H](C=C(C2=O)C)[C@@H](CCC3=C)C(=C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all