rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide
PubChem CID: 46872827
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| Compound Synonyms | CHEBI:68867, rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide, CHEMBL1923072, Q27137223, (4R*,5E,7S*,10E,13R*)-7-hydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,5E,7S,10E,13R)-7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLOZYZWTTNSEEN-IBKADNNNSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.846 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.066 |
| Compound Name | rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.3125334 |
| Inchi | InChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3/b11-9+,15-6+/t16-,18+,20-/m0/s1 |
| Smiles | C/C/1=C\CC[C@](/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all