(12R,13S,14R)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
PubChem CID: 54608617
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12R,13S,14R)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOJOLCLAGZTOOG-KCRWUOIYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.0 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.737 |
| Compound Name | (12R,13S,14R)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9873831999999998 |
| Inchi | InChI=1S/C15H22O5/c1-8-10(16)4-15-12(3)7-19-14(18,9(12)2)6-13(8,15)5-11(17)20-15/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10-,12?,13?,14?,15?/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC23C1(CC(=O)O2)CC4([C@@H](C3(CO4)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients