(-)-Bisabolol oxide B
PubChem CID: 91865027
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| Compound Synonyms | (-)-Bisabolol oxide B, 26184-88-3, Bisabolol oxide B, (-)-, 2-[(2S,5S)-5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]oxolan-2-yl]propan-2-ol, S32G48306Y, (-)-.alpha.-Bisabolol oxide B, Bisabolol oxide II, .alpha.-Bisabolol oxide B, UNII-S32G48306Y, 2-((2S,5S)-5-Methyl-5-((S)-4-methylcyclohex-3-en-1-yl)tetrahydrofuran-2-yl)propan-2-ol, (2S,5S)-Tetrahydro-alpha,alpha,5-trimethyl-5-[(1S)-4-methyl-3-cyclohexen-1-yl]-2-furanmethanol, (-)-Bisabolol Oxide B, (-)-alpha-Bisabolol Oxide B, Bisabolol Oxide II, alpha-Bisabolol Oxide B, EINECS 247-509-6, BISABOLOL OXIDE B, (-), Q27288510, BISABOLOL OXIDE B (CONSTITUENT OF CHAMOMILE) [DSC], 2-FURANMETHANOL, TETRAHYDRO-.ALPHA.,.ALPHA.,5-TRIMETHYL-5-((1S)-4-METHYL-3-CYCLOHEXEN-1-YL)-, (2S,5S)- |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2S,5S)-5-methyl-5-[(1S)-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-IPYPFGDCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.441 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.296 |
| Compound Name | (-)-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=CC[C@H](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 Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients