Centarol
PubChem CID: 442349
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| Compound Synonyms | Centarol, 57308-24-4, (1R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-1,5-diol, DTXSID80331804, C09632, AC1L9CNE, (1R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo(7)annulene-1,5-diol, CHEBI:3531, DTXCID90282898, Q27106120 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-1,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUXLUAXOQWMFEE-CXTNEJHOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.091 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.38 |
| Compound Name | Centarol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8803001999999998 |
| Inchi | InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all