(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
PubChem CID: 162992139
Connections displayed (default: 10).
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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 | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISRFSZGYYMTFME-AYRXBEOTSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.728 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.435 |
| Compound Name | (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9439002 |
| Inchi | InChI=1S/C15H26O2/c1-6-14(4,16)9-7-11-13(2,3)12-8-10-15(11,5)17-12/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1 |
| Smiles | C[C@]12CC[C@H](O1)C([C@H]2CC[C@@](C)(C=C)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients