(2S,3R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-3-ol
PubChem CID: 5318513
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNZDSKXXGFTBJE-JIEOLVFBSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.534 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.598 |
| Compound Name | (2S,3R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-3-ol |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4175071999999997 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15?/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC2C13CCC(=C)C(C3)C2(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heracleum Yungningense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients