(4S,5R,9S)-8-hydroxy-5,9,13-trimethyl-11-oxatetracyclo[7.2.2.01,4.04,8]tridecane-2,12-dione
PubChem CID: 6852268
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC658836, NSC-658836, NCI60_020691 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5R,9S)-8-hydroxy-5,9,13-trimethyl-11-oxatetracyclo[7.2.2.01,4.04,8]tridecane-2,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXHZYOVPJZOQIF-NQJPVCRJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.064 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.466 |
| Compound Name | (4S,5R,9S)-8-hydroxy-5,9,13-trimethyl-11-oxatetracyclo[7.2.2.01,4.04,8]tridecane-2,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9827901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-14(18)12(3)7-19-15(11(17)9(12)2)10(16)6-13(8,14)15/h8-9,18H,4-7H2,1-3H3/t8-,9?,12-,13+,14?,15?/m1/s1 |
| Smiles | C[C@@H]1CCC2([C@]13CC(=O)C34C(=O)C([C@]2(CO4)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bursera Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Illicium Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Juniperus Silicicola (Plant) Rel Props:Source_db:cmaup_ingredients