alpha-Bisabolol oxide B
PubChem CID: 6432283
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| Compound Synonyms | .alpha.-Bisabolol oxide B, Bisabolol oxide II, 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-, [2S-[2.alpha.,5.beta.(R*)]]-, 2-[5-Methyl-5-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2-furanyl]-2-propanol #, 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-, RKBAYVATPNYHLW-JYRZLJSNSA-N, 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-, [2S-[2.alpha.,5.beta.(R)]]- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,5R)-5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKBAYVATPNYHLW-JYRZLJSNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.571 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.087 |
| Compound Name | alpha-Bisabolol oxide B |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7609001999999996 |
| Inchi | InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15-/m1/s1 |
| Smiles | CC1=CCC(CC1)[C@]2(CC[C@@H](O2)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all