2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [3S-[3alpha,6alpha(R*)]]-
PubChem CID: 6432251
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| Compound Synonyms | 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [3S-[3.alpha.,6.alpha.(R*)]]-, .alpha.-Bisabolol oxide, .alpha.-Bisabolol oxide A, 2,2,6-Trimethyl-6-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2H-pyran-3-ol-, (-)-, WJHRAVIQWFQMKF-MHEXWIEDSA-N, (3S-(3.alpha.,6.alpha.(R*)))-Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol |
|---|---|
| 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 | (3S,6S)-2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJHRAVIQWFQMKF-MHEXWIEDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.022 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.815 |
| Compound Name | 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [3S-[3alpha,6alpha(R*)]]- |
| 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 | -2.8269002 |
| Inchi | InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15-/m0/s1 |
| Smiles | CC1=CCC(CC1)[C@@]2(CC[C@@H](C(O2)(C)C)O)C |
| Nring | 3.0 |
| 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