3,6-Caryolanediol
PubChem CID: 21726648
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| Compound Synonyms | 3,6-Caryolanediol, 155485-76-0, Caryolane-1,9, A-diol, (1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol, Caryolane-1,9beta-diol, Treibs glycol, Tricyclo[6.3.1.02,5]dodecane-1,9-diol, 4,4,8-trimethyl-, (1R,2S,5R,8S,9S)-, CHEMBL3315225, HY-N3543, AKOS032962305, DA-71948, FS-10426, CS-0023809, (1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.0?,?]dodecane-1,9-diol, (9)-Caryolane-1,9-diol, Caryolan-1,9-diol, Caryolane-1,9-diol, Treibs glycol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFJOMLIUSIKKRA-FUQNVFFISA-N |
| Fcsp3 | 1.0 |
| Logs | -3.413 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.091 |
| Compound Name | 3,6-Caryolanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0882002 |
| Inchi | InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14+,15-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]3[C@H](CC3(C)C)[C@](C1)(CC[C@@H]2O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients