(3aR,5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
PubChem CID: 23426828
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C20H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQZFYUBSXFZWBP-XFQXTVEOSA-N |
| Fcsp3 | 0.7 |
| Logs | -6.684 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.017 |
| Compound Name | (3aR,5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.051651199999999 |
| Inchi | InChI=1S/C20H32/c1-14(2)7-6-8-15(3)18-11-9-16(4)19-12-10-17(5)20(19)13-18/h7,10,15,18,20H,6,8-9,11-13H2,1-5H3/t15-,18-,20-/m1/s1 |
| Smiles | CC1=C2CC=C([C@H]2C[C@@H](CC1)[C@H](C)CCC=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients