(1S,7S,8S,11R,12R)-8,12-dihydroxy-4,8,12-trimethyl-2,14-dioxatetracyclo[9.2.1.01,5.07,11]tetradec-4-en-3-one
PubChem CID: 73351986
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| Compound Synonyms | CHEMBL2386500 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,7S,8S,11R,12R)-8,12-dihydroxy-4,8,12-trimethyl-2,14-dioxatetracyclo[9.2.1.01,5.07,11]tetradec-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQXAHDATEUKKIF-VNUKXSOBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.222 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.291 |
| Compound Name | (1S,7S,8S,11R,12R)-8,12-dihydroxy-4,8,12-trimethyl-2,14-dioxatetracyclo[9.2.1.01,5.07,11]tetradec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5023839999999995 |
| Inchi | InChI=1S/C15H20O5/c1-8-9-6-10-12(2,17)4-5-14(10)13(3,18)7-15(9,20-14)19-11(8)16/h10,17-18H,4-7H2,1-3H3/t10-,12-,13+,14+,15+/m0/s1 |
| Smiles | CC1=C2C[C@H]3[C@@](CC[C@]34[C@](C[C@]2(O4)OC1=O)(C)O)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients