(2S,4aR,8R,8aS)-2-ethenyl-2,8,8a-trimethyl-5-methylidene-3,4,4a,6,7,8-hexahydrochromene
PubChem CID: 21773084
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aR,8R,8aS)-2-ethenyl-2,8,8a-trimethyl-5-methylidene-3,4,4a,6,7,8-hexahydrochromene |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYFHCTPWRGQRAG-TUVASFSCSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.316 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.878 |
| Compound Name | (2S,4aR,8R,8aS)-2-ethenyl-2,8,8a-trimethyl-5-methylidene-3,4,4a,6,7,8-hexahydrochromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2759072 |
| Inchi | InChI=1S/C15H24O/c1-6-14(4)10-9-13-11(2)7-8-12(3)15(13,5)16-14/h6,12-13H,1-2,7-10H2,3-5H3/t12-,13-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CCC(=C)[C@@H]2[C@]1(O[C@](CC2)(C)C=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients