rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide
PubChem CID: 70698096
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| Compound Synonyms | rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide, CHEBI:68875, Q27137231, (4R*,5E,7E,10E,13R*)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5E,7E,10E,13R)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFSIRKGSRCAQRP-BSTDZIDZSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 1.0 |
| Compound Name | rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.8182404 |
| Inchi | InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h6-9,13-14,17,19H,5,10-12H2,1-4H3/b9-8+,15-6+,16-7+/t17-,19-/m1/s1 |
| Smiles | C/C/1=C\C/C=C(/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)\C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients