(1R,8S,9S,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-ol
PubChem CID: 44445651
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| Compound Synonyms | CHEMBL400342 |
|---|---|
| Topological Polar Surface Area | 45.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,8S,9S,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYVZYGGRZXBGRY-IJSGKQKWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.231 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.821 |
| Compound Name | (1R,8S,9S,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.895551955555556 |
| Inchi | InChI=1S/C15H20O3/c1-8-7-17-10-6-15-11(18-15)5-4-9(2)14(15,3)13(16)12(8)10/h7,9,11,13,16H,4-6H2,1-3H3/t9-,11-,13+,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]3([C@@]1([C@@H](C4=C(C3)OC=C4C)O)C)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients