(1S)-4-methyl-1-[(1R,2E,6E,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]pent-3-en-1-ol
PubChem CID: 162890507
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S)-4-methyl-1-[(1R,2E,6E,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]pent-3-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 1.0 |
| Inchi Key | BQXFJOXZVQPGRI-RGFGKLNNSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.052 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.822 |
| Compound Name | (1S)-4-methyl-1-[(1R,2E,6E,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]pent-3-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.549045 |
| Inchi | InChI=1S/C20H32O/c1-14(2)9-12-19(21)20(5)17-11-10-15(3)7-6-8-16(4)13-18(17)20/h7,9,13,17-19,21H,6,8,10-12H2,1-5H3/b15-7+,16-13+/t17-,18+,19-,20+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@@]2(C)[C@H](CC=C(C)C)O)CC1)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients