(1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde
PubChem CID: 163065920
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ACQYLNJYSCYZAF-FQMCYKEASA-N |
| Fcsp3 | 0.65 |
| Logs | -4.03 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.831 |
| Compound Name | (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9477333999999997 |
| Inchi | InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20-/m1/s1 |
| Smiles | CC(=C)[C@@H](CC[C@]\1(C/C=C(\CC[C@H]2[C@](O2)(C/C=C1)C)/C=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients