(3S)-3-methyl-5-[(1R,5S)-2,4,4-trimethyl-3-bicyclo[3.1.0]hex-2-enyl]pent-1-en-3-ol
PubChem CID: 162974559
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S)-3-methyl-5-[(1R,5S)-2,4,4-trimethyl-3-bicyclo[3.1.0]hex-2-enyl]pent-1-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFLJLXHLEAJNDE-CORIIIEPSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.783 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.821 |
| Compound Name | (3S)-3-methyl-5-[(1R,5S)-2,4,4-trimethyl-3-bicyclo[3.1.0]hex-2-enyl]pent-1-en-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7629072 |
| Inchi | InChI=1S/C15H24O/c1-6-15(5,16)8-7-12-10(2)11-9-13(11)14(12,3)4/h6,11,13,16H,1,7-9H2,2-5H3/t11-,13-,15+/m0/s1 |
| Smiles | CC1=C(C([C@@H]2[C@H]1C2)(C)C)CC[C@@](C)(C=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients