(3R,6R)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-3-ol
PubChem CID: 124356023
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| 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 | (3R,6R)-2,2,6-trimethyl-6-[(1R)-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-GZBFAFLISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.306 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.011 |
| Compound Name | (3R,6R)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-3-ol |
| 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=CC[C@@H](CC1)[C@]2(CC[C@H](C(O2)(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients