(1R,4R,5S)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene
PubChem CID: 13743810
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| Compound Synonyms | 4-epi-alpha-acoradiene, 213020-40-7, DTXSID20548237, CHEBI:194028, (1R,4R,5S)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVBSKQAFCDJNSL-RBSFLKMASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.049 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.276 |
| Compound Name | (1R,4R,5S)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2666134 |
| Inchi | InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@]12CCC(=CC2)C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients