(1S,3S,4E,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-3-ol
PubChem CID: 162865896
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3S,4E,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVRJISCYOWOJGJ-UUFNTYCSSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.628 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.428 |
| Compound Name | (1S,3S,4E,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9297388000000004 |
| Inchi | InChI=1S/C20H32O2/c1-14(2)17-10-9-15(3)7-6-8-16(4)18(21)13-19-20(5,22-19)12-11-17/h8-10,14,18-19,21H,6-7,11-13H2,1-5H3/b15-9+,16-8+,17-10+/t18-,19-,20-/m0/s1 |
| Smiles | C/C/1=C\C=C(/CC[C@]2([C@@H](O2)C[C@@H](/C(=C/CC1)/C)O)C)\C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients