(1R,7R,9R,10R,13S)-4,9,13-trimethyl-6,14-dioxatetracyclo[7.4.1.01,10.03,7]tetradec-3-en-5-one
PubChem CID: 145956846
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| Compound Synonyms | CHEMBL4164306 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,7R,9R,10R,13S)-4,9,13-trimethyl-6,14-dioxatetracyclo[7.4.1.01,10.03,7]tetradec-3-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDIXIDUXZKOPSQ-YYOGNGJWSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.857 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.979 |
| Compound Name | (1R,7R,9R,10R,13S)-4,9,13-trimethyl-6,14-dioxatetracyclo[7.4.1.01,10.03,7]tetradec-3-en-5-one |
| 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 | -2.5576963999999998 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-12-14(3)7-11-10(6-15(8,12)18-14)9(2)13(16)17-11/h8,11-12H,4-7H2,1-3H3/t8-,11+,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]13CC4=C(C(=O)O[C@@H]4C[C@]2(O3)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients