3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,8aalpha)]-
PubChem CID: 6432448
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| Compound Synonyms | 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,8a.alpha.)]-, cis-Dauc-8-en-5.beta.-ol, 3-Isopropyl-6,8a-dimethyl-2,3,4,5,8,8a-hexahydro-3a(1H)-azulenol #, XZYQCFABZDVOPN-RRFJBIMHSA-N, 3a.alpha.(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3.alpha.-isopropyl-6,8a.alpha.-dimethyl-, (+)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZYQCFABZDVOPN-RRFJBIMHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.332 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.743 |
| Compound Name | 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,8aalpha)]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4081063999999994 |
| Inchi | InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m0/s1 |
| Smiles | CC1=CC[C@@]2(CC[C@H]([C@@]2(CC1)O)C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (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 Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients